REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3hb8_1_B DATA FIRST_RESID 26 DATA SEQUENCE PPHGELQYLG QIQHILRCGV RKDDRTGTGT LSVFGMQARY SLRDEFPLLT DATA SEQUENCE TKRVFWKGVL EELLWFIKGS TNAKELSSKG VKIWDANGSR DFLDSLGFST DATA SEQUENCE REEGDLGPVY GFQWRHFGAE YRDMESDYSG QGVDQLQKVI DTIKTNPDDR DATA SEQUENCE RIIMCAWNPR DLPLMALPPC HALCQFYVVN SELSCQLYQR SGDMGLGVPF DATA SEQUENCE NIASYALLTY MIAHITGLKP GDFIHTLGDA HIYLNHIEPL KIQLQREPRP DATA SEQUENCE FPKLRILRKV EKIDDFKAED FQIEGYNPHP T VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 26 P HA 0.000 nan 4.420 nan 0.000 0.216 26 P C 0.000 177.321 177.300 0.036 0.000 1.155 26 P CA 0.000 63.117 63.100 0.028 0.000 0.800 26 P CB 0.000 31.716 31.700 0.027 0.000 0.726 27 P HA 0.181 nan 4.420 nan 0.000 0.273 27 P C -0.400 176.952 177.300 0.087 0.000 1.250 27 P CA -0.041 63.101 63.100 0.071 0.000 0.793 27 P CB 0.606 32.349 31.700 0.072 0.000 1.011 28 H N -0.212 118.875 119.070 0.029 0.000 2.819 28 H HA 0.126 4.682 4.556 -0.000 0.000 0.303 28 H C 1.638 177.016 175.328 0.084 0.000 1.058 28 H CA 0.659 56.709 56.048 0.004 0.000 1.471 28 H CB 1.138 30.849 29.762 -0.085 0.000 1.480 28 H HN 0.665 nan 8.280 nan 0.000 0.517 29 G N 3.866 112.781 108.800 0.192 0.000 2.507 29 G HA2 -0.332 3.627 3.960 -0.000 0.000 0.221 29 G HA3 -0.332 3.627 3.960 -0.000 0.000 0.221 29 G C 1.351 176.666 174.900 0.692 0.000 1.119 29 G CA 0.897 46.298 45.100 0.501 0.000 0.751 29 G HN 0.748 nan 8.290 nan 0.000 0.574 30 E N -0.070 120.582 120.200 0.754 0.000 2.267 30 E HA -0.065 4.285 4.350 -0.000 0.000 0.197 30 E C 2.403 179.254 176.600 0.419 0.000 0.998 30 E CA 0.312 57.056 56.400 0.573 0.000 0.830 30 E CB -0.216 29.558 29.700 0.123 0.000 0.751 30 E HN 0.519 nan 8.360 nan 0.000 0.491 31 L N 0.432 121.844 121.223 0.316 0.000 2.127 31 L HA -0.240 4.100 4.340 -0.000 0.000 0.211 31 L C 2.579 179.580 176.870 0.218 0.000 1.089 31 L CA 0.845 55.814 54.840 0.215 0.000 0.757 31 L CB -0.542 41.610 42.059 0.155 0.000 0.899 31 L HN 0.249 nan 8.230 nan 0.000 0.434 32 Q N -0.461 119.491 119.800 0.253 0.000 2.030 32 Q HA -0.272 4.068 4.340 -0.000 0.000 0.204 32 Q C 2.100 178.252 176.000 0.254 0.000 0.986 32 Q CA 2.145 58.046 55.803 0.162 0.000 0.843 32 Q CB -0.696 28.047 28.738 0.008 0.000 0.904 32 Q HN 0.542 nan 8.270 nan 0.000 0.420 33 Y N 1.244 121.733 120.300 0.315 0.000 2.114 33 Y HA -0.209 4.341 4.550 -0.000 0.000 0.284 33 Y C 2.209 178.218 175.900 0.183 0.000 1.143 33 Y CA 1.470 59.745 58.100 0.291 0.000 1.135 33 Y CB -0.429 38.231 38.460 0.334 0.000 0.980 33 Y HN 0.006 nan 8.280 nan 0.000 0.499 34 L N -0.130 121.273 121.223 0.299 0.000 2.012 34 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 34 L C 2.772 179.655 176.870 0.020 0.000 1.073 34 L CA 1.407 56.318 54.840 0.119 0.000 0.748 34 L CB -1.468 40.695 42.059 0.173 0.000 0.891 34 L HN 0.474 nan 8.230 nan 0.000 0.431 35 G N -0.692 108.145 108.800 0.062 0.000 2.476 35 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.218 35 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.218 35 G C 1.477 176.389 174.900 0.020 0.000 1.164 35 G CA 0.609 45.735 45.100 0.043 0.000 0.768 35 G HN 0.424 nan 8.290 nan 0.000 0.560 36 Q N -0.285 119.500 119.800 -0.025 0.000 2.181 36 Q HA -0.022 4.318 4.340 -0.000 0.000 0.205 36 Q C 2.596 178.562 176.000 -0.057 0.000 0.980 36 Q CA 0.915 56.682 55.803 -0.059 0.000 0.862 36 Q CB -0.184 28.501 28.738 -0.089 0.000 0.905 36 Q HN 0.569 nan 8.270 nan 0.000 0.429 37 I N 0.043 120.532 120.570 -0.135 0.000 2.353 37 I HA -0.250 3.920 4.170 -0.000 0.000 0.248 37 I C 2.438 178.544 176.117 -0.019 0.000 1.119 37 I CA 0.964 62.196 61.300 -0.113 0.000 1.417 37 I CB -0.219 37.673 38.000 -0.181 0.000 1.078 37 I HN 0.274 nan 8.210 nan 0.000 0.421 38 Q N 0.090 119.892 119.800 0.004 0.000 2.119 38 Q HA -0.253 4.087 4.340 -0.000 0.000 0.201 38 Q C 2.370 178.392 176.000 0.037 0.000 0.972 38 Q CA 1.409 57.224 55.803 0.021 0.000 0.847 38 Q CB -0.061 28.693 28.738 0.027 0.000 0.903 38 Q HN 0.497 nan 8.270 nan 0.000 0.433 39 H N 0.397 119.449 119.070 -0.031 0.000 2.270 39 H HA -0.104 4.452 4.556 -0.000 0.000 0.299 39 H C 1.973 177.287 175.328 -0.024 0.000 1.077 39 H CA 1.807 57.839 56.048 -0.026 0.000 1.294 39 H CB -0.192 29.552 29.762 -0.031 0.000 1.371 39 H HN 0.282 nan 8.280 nan 0.000 0.491 40 I N 0.831 121.508 120.570 0.179 0.000 2.399 40 I HA -0.299 3.870 4.170 -0.000 0.000 0.254 40 I C 2.549 178.681 176.117 0.026 0.000 1.146 40 I CA 0.806 62.169 61.300 0.105 0.000 1.412 40 I CB -0.176 37.856 38.000 0.055 0.000 1.076 40 I HN 0.240 nan 8.210 nan 0.000 0.432 41 L N -0.100 121.127 121.223 0.006 0.000 2.131 41 L HA -0.091 4.249 4.340 -0.000 0.000 0.206 41 L C 2.623 179.472 176.870 -0.035 0.000 1.087 41 L CA 0.859 55.694 54.840 -0.008 0.000 0.767 41 L CB -0.416 41.643 42.059 -0.001 0.000 0.917 41 L HN 0.194 nan 8.230 nan 0.000 0.441 42 R N -1.095 119.362 120.500 -0.072 0.000 2.275 42 R HA -0.017 4.322 4.340 -0.000 0.000 0.199 42 R C 1.268 177.481 176.300 -0.144 0.000 0.989 42 R CA 0.694 56.731 56.100 -0.105 0.000 1.016 42 R CB 0.217 30.442 30.300 -0.125 0.000 0.918 42 R HN 0.364 nan 8.270 nan 0.000 0.473 43 C N -1.512 117.690 119.300 -0.162 0.000 4.100 43 C HA 0.334 4.794 4.460 -0.000 0.000 0.393 43 C C 0.960 175.926 174.990 -0.039 0.000 1.619 43 C CA -0.407 58.528 59.018 -0.138 0.000 1.976 43 C CB 0.333 27.906 27.740 -0.278 0.000 2.992 43 C HN 0.503 nan 8.230 nan 0.000 0.694 44 G N 1.748 110.543 108.800 -0.007 0.000 2.305 44 G HA2 0.411 4.371 3.960 -0.000 0.000 0.243 44 G HA3 0.411 4.371 3.960 -0.000 0.000 0.243 44 G C -0.246 174.657 174.900 0.004 0.000 1.288 44 G CA 0.577 45.690 45.100 0.023 0.000 0.901 44 G HN 0.221 nan 8.290 nan 0.000 0.516 45 V N 3.001 122.920 119.914 0.008 0.000 2.617 45 V HA 0.358 4.478 4.120 -0.000 0.000 0.298 45 V C 0.748 176.834 176.094 -0.013 0.000 1.048 45 V CA -1.128 61.170 62.300 -0.004 0.000 0.964 45 V CB 1.535 33.357 31.823 -0.003 0.000 1.004 45 V HN 0.866 nan 8.190 nan 0.000 0.466 46 R N 3.481 123.971 120.500 -0.016 0.000 2.502 46 R HA 0.229 4.569 4.340 -0.000 0.000 0.292 46 R C -0.467 175.813 176.300 -0.033 0.000 0.998 46 R CA 0.703 56.790 56.100 -0.023 0.000 1.056 46 R CB -0.193 30.097 30.300 -0.016 0.000 0.939 46 R HN 0.821 nan 8.270 nan 0.000 0.411 47 K N 2.894 123.264 120.400 -0.050 0.000 2.542 47 K HA 0.290 4.610 4.320 -0.000 0.000 0.259 47 K C -1.424 175.128 176.600 -0.079 0.000 0.932 47 K CA -0.820 55.427 56.287 -0.065 0.000 0.820 47 K CB 1.330 33.782 32.500 -0.080 0.000 1.345 47 K HN 0.574 nan 8.250 nan 0.000 0.432 48 D N 1.299 121.662 120.400 -0.062 0.000 2.440 48 D HA 0.238 4.878 4.640 -0.000 0.000 0.258 48 D C -0.396 175.869 176.300 -0.059 0.000 1.092 48 D CA -0.016 53.958 54.000 -0.044 0.000 1.016 48 D CB 1.330 42.120 40.800 -0.017 0.000 1.141 48 D HN 0.645 nan 8.370 nan 0.000 0.552 49 D N -1.660 118.730 120.400 -0.016 0.000 2.668 49 D HA 0.253 4.893 4.640 -0.000 0.000 0.249 49 D C 0.838 177.146 176.300 0.014 0.000 1.150 49 D CA -0.580 53.415 54.000 -0.009 0.000 1.090 49 D CB 0.654 41.482 40.800 0.046 0.000 1.244 49 D HN 0.079 nan 8.370 nan 0.000 0.636 50 R N -1.103 119.414 120.500 0.028 0.000 2.120 50 R HA -0.056 4.284 4.340 -0.000 0.000 0.234 50 R C 1.827 178.138 176.300 0.019 0.000 1.123 50 R CA 1.987 58.103 56.100 0.026 0.000 0.975 50 R CB -0.525 29.798 30.300 0.039 0.000 0.866 50 R HN 0.729 nan 8.270 nan 0.000 0.446 51 T N -3.419 111.151 114.554 0.027 0.000 3.100 51 T HA 0.146 4.496 4.350 -0.000 0.000 0.253 51 T C 1.398 176.107 174.700 0.016 0.000 1.118 51 T CA 0.503 62.612 62.100 0.015 0.000 1.058 51 T CB 0.566 69.440 68.868 0.010 0.000 0.953 51 T HN 0.391 nan 8.240 nan 0.000 0.515 52 G N 0.733 109.547 108.800 0.023 0.000 2.155 52 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.257 52 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.257 52 G C 0.844 175.764 174.900 0.033 0.000 0.983 52 G CA 0.722 45.833 45.100 0.018 0.000 0.676 52 G HN 0.518 nan 8.290 nan 0.000 0.528 53 T N -0.047 114.543 114.554 0.061 0.000 2.580 53 T HA 0.285 4.635 4.350 -0.000 0.000 0.265 53 T C 1.667 176.424 174.700 0.095 0.000 1.063 53 T CA 2.576 64.728 62.100 0.087 0.000 1.170 53 T CB -0.409 68.543 68.868 0.140 0.000 0.863 53 T HN 2.289 nan 8.240 nan 0.000 0.418 54 G N -0.331 108.534 108.800 0.109 0.000 3.014 54 G HA2 0.337 4.297 3.960 -0.000 0.000 0.683 54 G HA3 0.337 4.297 3.960 -0.000 0.000 0.683 54 G C -0.562 174.353 174.900 0.025 0.000 1.271 54 G CA -0.278 44.850 45.100 0.047 0.000 0.843 54 G HN 0.587 nan 8.290 nan 0.000 0.612 55 T N 1.120 115.628 114.554 -0.077 0.000 2.893 55 T HA 0.568 4.918 4.350 -0.000 0.000 0.337 55 T C -0.641 173.999 174.700 -0.100 0.000 1.587 55 T CA -0.661 61.345 62.100 -0.157 0.000 1.066 55 T CB 1.084 69.675 68.868 -0.461 0.000 1.414 55 T HN 0.977 nan 8.240 nan 0.000 0.488 56 L N 3.125 124.311 121.223 -0.062 0.000 2.331 56 L HA 0.655 4.995 4.340 -0.000 0.000 0.278 56 L C 0.424 177.292 176.870 -0.002 0.000 1.106 56 L CA -0.392 54.434 54.840 -0.023 0.000 0.824 56 L CB 1.483 43.539 42.059 -0.005 0.000 1.142 56 L HN 0.596 nan 8.230 nan 0.000 0.443 57 S N 2.241 117.948 115.700 0.012 0.000 2.570 57 S HA 0.803 5.273 4.470 -0.000 0.000 0.286 57 S C -1.036 173.610 174.600 0.077 0.000 1.099 57 S CA -0.500 57.731 58.200 0.052 0.000 0.913 57 S CB 2.052 65.264 63.200 0.020 0.000 1.085 57 S HN 0.249 nan 8.310 nan 0.000 0.480 58 V N 3.330 123.311 119.914 0.112 0.000 2.841 58 V HA 0.546 4.666 4.120 -0.000 0.000 0.310 58 V C -1.327 174.870 176.094 0.172 0.000 1.090 58 V CA -0.725 61.653 62.300 0.131 0.000 0.930 58 V CB 1.886 33.785 31.823 0.126 0.000 1.014 58 V HN 0.869 nan 8.190 nan 0.000 0.425 59 F N 3.478 123.429 119.950 0.001 0.000 2.375 59 F HA 0.724 5.251 4.527 -0.000 0.000 0.361 59 F C 0.509 176.289 175.800 -0.033 0.000 1.117 59 F CA 0.504 58.496 58.000 -0.014 0.000 1.037 59 F CB 1.318 40.315 39.000 -0.006 0.000 1.192 59 F HN 0.799 nan 8.300 nan 0.000 0.452 60 G N 7.066 115.551 108.800 -0.526 0.000 2.721 60 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.462 60 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.462 60 G C -1.249 173.470 174.900 -0.302 0.000 1.062 60 G CA -0.607 44.205 45.100 -0.480 0.000 1.233 60 G HN 0.659 nan 8.290 nan 0.000 0.545 61 M N 0.822 120.231 119.600 -0.318 0.000 2.593 61 M HA 0.715 5.195 4.480 -0.000 0.000 0.290 61 M C -0.349 175.774 176.300 -0.295 0.000 1.244 61 M CA -0.840 54.293 55.300 -0.278 0.000 0.857 61 M CB 2.920 35.374 32.600 -0.243 0.000 1.738 61 M HN 0.466 nan 8.290 nan 0.000 0.461 62 Q N 1.040 120.687 119.800 -0.254 0.000 2.295 62 Q HA 0.775 5.115 4.340 -0.000 0.000 0.268 62 Q C -2.253 173.611 176.000 -0.227 0.000 1.010 62 Q CA -0.490 55.159 55.803 -0.257 0.000 0.856 62 Q CB 2.829 31.424 28.738 -0.238 0.000 1.349 62 Q HN 0.888 nan 8.270 nan 0.000 0.412 63 A N 3.451 126.126 122.820 -0.242 0.000 2.414 63 A HA 0.745 5.065 4.320 -0.000 0.000 0.306 63 A C -1.473 175.806 177.584 -0.508 0.000 1.054 63 A CA -0.678 51.157 52.037 -0.336 0.000 0.724 63 A CB 1.774 20.606 19.000 -0.281 0.000 1.267 63 A HN 0.739 nan 8.150 nan 0.000 0.418 64 R N 1.429 121.611 120.500 -0.530 0.000 2.346 64 R HA 0.607 4.947 4.340 -0.000 0.000 0.311 64 R C -1.912 174.071 176.300 -0.529 0.000 0.983 64 R CA -0.277 55.568 56.100 -0.425 0.000 0.880 64 R CB 0.737 30.895 30.300 -0.235 0.000 1.100 64 R HN 0.678 nan 8.270 nan 0.000 0.453 65 Y N 1.519 121.823 120.300 0.008 0.000 2.338 65 Y HA 0.238 4.788 4.550 -0.000 0.000 0.333 65 Y C 0.220 176.150 175.900 0.049 0.000 0.968 65 Y CA -0.564 57.571 58.100 0.058 0.000 1.123 65 Y CB 2.265 40.787 38.460 0.104 0.000 1.165 65 Y HN 0.513 nan 8.280 nan 0.000 0.452 66 S N 3.412 119.214 115.700 0.170 0.000 2.548 66 S HA 0.351 4.821 4.470 -0.000 0.000 0.277 66 S C 0.414 175.075 174.600 0.101 0.000 1.315 66 S CA -0.326 57.943 58.200 0.115 0.000 1.050 66 S CB 0.295 63.552 63.200 0.095 0.000 0.918 66 S HN 0.756 nan 8.310 nan 0.000 0.497 67 L N 4.131 125.415 121.223 0.102 0.000 2.857 67 L HA 0.331 4.670 4.340 -0.000 0.000 0.249 67 L C 0.435 177.381 176.870 0.127 0.000 1.172 67 L CA -0.130 54.789 54.840 0.131 0.000 0.980 67 L CB 0.036 42.168 42.059 0.123 0.000 1.299 67 L HN 0.458 nan 8.230 nan 0.000 0.535 68 R N 1.213 121.769 120.500 0.093 0.000 2.242 68 R HA 0.118 4.458 4.340 -0.000 0.000 0.334 68 R C -0.127 176.237 176.300 0.106 0.000 1.071 68 R CA -0.237 55.911 56.100 0.079 0.000 0.922 68 R CB 0.156 30.490 30.300 0.057 0.000 1.023 68 R HN 0.067 nan 8.270 nan 0.000 0.458 69 D N 2.240 122.717 120.400 0.128 0.000 2.837 69 D HA -0.196 4.444 4.640 -0.000 0.000 0.230 69 D C -0.572 175.812 176.300 0.140 0.000 1.152 69 D CA 1.879 55.956 54.000 0.128 0.000 0.736 69 D CB -0.485 40.366 40.800 0.086 0.000 1.084 69 D HN 0.845 nan 8.370 nan 0.000 0.429 70 E N -1.292 119.020 120.200 0.185 0.000 2.392 70 E HA 0.459 4.809 4.350 -0.000 0.000 0.281 70 E C -1.469 175.225 176.600 0.155 0.000 1.088 70 E CA -0.985 55.514 56.400 0.165 0.000 0.850 70 E CB 0.950 30.747 29.700 0.161 0.000 1.267 70 E HN -0.041 nan 8.360 nan 0.000 0.438 71 F N 2.593 122.467 119.950 -0.125 0.000 2.507 71 F HA 0.442 4.969 4.527 -0.001 0.000 0.328 71 F C -2.418 173.038 175.800 -0.573 0.000 1.136 71 F CA -2.497 55.305 58.000 -0.330 0.000 0.930 71 F CB 2.179 40.881 39.000 -0.496 0.000 1.166 71 F HN 0.194 nan 8.300 nan 0.000 0.436 72 P HA 0.046 nan 4.420 nan 0.000 0.259 72 P C -0.854 175.827 177.300 -1.031 0.000 1.635 72 P CA 0.125 62.245 63.100 -1.634 0.000 1.199 72 P CB 0.516 31.507 31.700 -1.182 0.000 1.850 73 L N 5.325 126.239 121.223 -0.515 0.000 2.384 73 L HA 0.261 4.601 4.340 -0.000 0.000 0.261 73 L C 0.107 177.072 176.870 0.158 0.000 1.024 73 L CA -0.960 53.797 54.840 -0.139 0.000 0.899 73 L CB 0.399 42.292 42.059 -0.276 0.000 1.243 73 L HN 0.132 nan 8.230 nan 0.000 0.449 74 L N 3.229 124.550 121.223 0.164 0.000 2.811 74 L HA -0.139 4.201 4.340 -0.000 0.000 0.304 74 L C 1.420 178.498 176.870 0.347 0.000 1.227 74 L CA 1.204 56.213 54.840 0.282 0.000 0.880 74 L CB -0.071 41.966 42.059 -0.036 0.000 1.169 74 L HN 0.808 nan 8.230 nan 0.000 0.498 75 T N -3.849 110.874 114.554 0.283 0.000 2.990 75 T HA -0.054 4.296 4.350 -0.000 0.000 0.249 75 T C 1.486 176.295 174.700 0.181 0.000 1.039 75 T CA 0.400 62.634 62.100 0.224 0.000 1.036 75 T CB -0.060 68.879 68.868 0.119 0.000 0.994 75 T HN 0.728 nan 8.240 nan 0.000 0.489 76 T N -0.277 114.362 114.554 0.143 0.000 3.155 76 T HA 0.173 4.523 4.350 -0.000 0.000 0.264 76 T C 0.515 175.274 174.700 0.098 0.000 1.160 76 T CA 0.173 62.352 62.100 0.131 0.000 1.075 76 T CB -0.266 68.647 68.868 0.075 0.000 0.921 76 T HN 0.382 nan 8.240 nan 0.000 0.533 77 K N 0.991 121.465 120.400 0.125 0.000 2.580 77 K HA 0.227 4.547 4.320 -0.000 0.000 0.258 77 K C -1.204 175.480 176.600 0.140 0.000 0.936 77 K CA -0.502 55.850 56.287 0.109 0.000 0.852 77 K CB 2.214 34.771 32.500 0.094 0.000 1.329 77 K HN 0.280 nan 8.250 nan 0.000 0.430 78 R N 2.353 122.930 120.500 0.128 0.000 2.623 78 R HA 0.251 4.591 4.340 -0.000 0.000 0.271 78 R C -0.738 175.704 176.300 0.236 0.000 1.043 78 R CA -0.113 56.090 56.100 0.171 0.000 1.083 78 R CB 0.551 30.914 30.300 0.105 0.000 0.974 78 R HN 0.264 nan 8.270 nan 0.000 0.436 79 V N 5.208 125.324 119.914 0.336 0.000 2.581 79 V HA 0.202 4.322 4.120 -0.000 0.000 0.303 79 V C -0.198 176.141 176.094 0.409 0.000 1.041 79 V CA -0.731 61.767 62.300 0.329 0.000 0.907 79 V CB 1.424 33.395 31.823 0.246 0.000 0.994 79 V HN 0.693 nan 8.190 nan 0.000 0.442 80 F N 4.997 125.087 119.950 0.234 0.000 2.651 80 F HA 0.085 4.612 4.527 -0.000 0.000 0.367 80 F C 1.115 176.962 175.800 0.078 0.000 1.225 80 F CA -0.834 57.285 58.000 0.198 0.000 1.310 80 F CB -0.424 38.740 39.000 0.273 0.000 1.724 80 F HN 0.814 nan 8.300 nan 0.000 0.662 81 W N 3.284 124.530 121.300 -0.090 0.000 2.318 81 W HA -0.280 4.380 4.660 -0.000 0.000 0.313 81 W C 1.689 177.920 176.519 -0.480 0.000 1.221 81 W CA 1.336 58.493 57.345 -0.314 0.000 1.266 81 W CB -0.007 29.320 29.460 -0.222 0.000 1.150 81 W HN 0.207 nan 8.180 nan 0.000 0.496 82 K N 0.517 120.552 120.400 -0.607 0.000 2.089 82 K HA -0.175 4.145 4.320 -0.000 0.000 0.210 82 K C 2.224 178.185 176.600 -1.066 0.000 1.048 82 K CA 1.999 57.848 56.287 -0.730 0.000 0.926 82 K CB -1.242 31.032 32.500 -0.375 0.000 0.714 82 K HN 0.376 nan 8.250 nan 0.000 0.448 83 G N 0.229 108.003 108.800 -1.710 0.000 2.402 83 G HA2 -0.157 3.802 3.960 -0.000 0.000 0.216 83 G HA3 -0.157 3.802 3.960 -0.000 0.000 0.216 83 G C 1.719 176.247 174.900 -0.620 0.000 1.162 83 G CA 0.803 45.193 45.100 -1.184 0.000 0.777 83 G HN 0.158 nan 8.290 nan 0.000 0.539 84 V N 1.143 120.514 119.914 -0.905 0.000 2.233 84 V HA -0.169 3.951 4.120 -0.000 0.000 0.247 84 V C 2.667 178.222 176.094 -0.898 0.000 1.050 84 V CA 1.750 63.440 62.300 -1.015 0.000 1.010 84 V CB -0.749 30.377 31.823 -1.161 0.000 0.637 84 V HN 0.359 nan 8.190 nan 0.000 0.444 85 L N 0.361 120.815 121.223 -1.281 0.000 2.042 85 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 85 L C 2.454 178.918 176.870 -0.677 0.000 1.076 85 L CA 1.987 56.142 54.840 -1.141 0.000 0.749 85 L CB -1.035 40.174 42.059 -1.417 0.000 0.893 85 L HN 0.332 nan 8.230 nan 0.000 0.432 86 E N -0.261 119.587 120.200 -0.585 0.000 2.072 86 E HA -0.244 4.105 4.350 -0.000 0.000 0.191 86 E C 2.097 178.500 176.600 -0.328 0.000 0.985 86 E CA 1.280 57.456 56.400 -0.373 0.000 0.801 86 E CB -0.240 29.259 29.700 -0.334 0.000 0.750 86 E HN 0.687 nan 8.360 nan 0.000 0.452 87 E N 0.899 120.865 120.200 -0.391 0.000 2.110 87 E HA -0.157 4.192 4.350 -0.000 0.000 0.193 87 E C 2.291 178.481 176.600 -0.684 0.000 0.988 87 E CA 0.480 56.602 56.400 -0.463 0.000 0.804 87 E CB -0.024 29.501 29.700 -0.291 0.000 0.745 87 E HN 0.165 nan 8.360 nan 0.000 0.458 88 L N 0.605 121.543 121.223 -0.474 0.000 1.994 88 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 88 L C 2.539 179.304 176.870 -0.174 0.000 1.071 88 L CA 1.048 55.718 54.840 -0.282 0.000 0.745 88 L CB -0.235 41.666 42.059 -0.263 0.000 0.892 88 L HN 0.267 nan 8.230 nan 0.000 0.431 89 L N -1.643 119.473 121.223 -0.178 0.000 2.081 89 L HA -0.290 4.050 4.340 -0.000 0.000 0.212 89 L C 2.333 179.194 176.870 -0.017 0.000 1.080 89 L CA 1.577 56.383 54.840 -0.057 0.000 0.754 89 L CB -0.724 41.306 42.059 -0.047 0.000 0.893 89 L HN 0.476 nan 8.230 nan 0.000 0.433 90 W N 0.483 121.606 121.300 -0.295 0.000 2.358 90 W HA -0.202 4.457 4.660 -0.000 0.000 0.303 90 W C 2.218 178.592 176.519 -0.241 0.000 1.208 90 W CA 1.235 58.396 57.345 -0.308 0.000 1.274 90 W CB -0.258 28.916 29.460 -0.477 0.000 1.138 90 W HN -0.011 nan 8.180 nan 0.000 0.515 91 F N 0.278 120.066 119.950 -0.270 0.000 2.113 91 F HA -0.134 4.392 4.527 -0.001 0.000 0.297 91 F C 2.343 177.954 175.800 -0.314 0.000 1.103 91 F CA 1.263 58.928 58.000 -0.558 0.000 1.248 91 F CB -1.476 37.012 39.000 -0.854 0.000 0.999 91 F HN -0.188 nan 8.300 nan 0.000 0.475 92 I N 0.071 120.712 120.570 0.119 0.000 2.208 92 I HA -0.353 3.817 4.170 -0.000 0.000 0.245 92 I C 2.302 178.483 176.117 0.108 0.000 1.097 92 I CA 1.485 62.909 61.300 0.206 0.000 1.363 92 I CB -0.590 37.528 38.000 0.196 0.000 1.051 92 I HN 0.124 nan 8.210 nan 0.000 0.413 93 K N 0.505 120.919 120.400 0.023 0.000 2.152 93 K HA -0.138 4.182 4.320 -0.000 0.000 0.206 93 K C 1.457 178.065 176.600 0.012 0.000 1.048 93 K CA 1.208 57.502 56.287 0.012 0.000 0.933 93 K CB -0.261 32.220 32.500 -0.031 0.000 0.721 93 K HN 0.603 nan 8.250 nan 0.000 0.447 94 G N 1.002 109.764 108.800 -0.063 0.000 2.159 94 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.227 94 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.227 94 G C 0.100 174.937 174.900 -0.105 0.000 0.986 94 G CA 0.277 45.379 45.100 0.003 0.000 0.651 94 G HN 0.321 nan 8.290 nan 0.000 0.523 95 S N 0.373 115.852 115.700 -0.369 0.000 2.562 95 S HA 0.503 4.972 4.470 -0.000 0.000 0.281 95 S C 1.486 175.691 174.600 -0.659 0.000 1.333 95 S CA 1.388 59.316 58.200 -0.453 0.000 1.052 95 S CB 0.726 63.606 63.200 -0.535 0.000 0.884 95 S HN 1.238 nan 8.310 nan 0.000 0.506 96 T N 1.058 115.479 114.554 -0.222 0.000 3.200 96 T HA 0.260 4.609 4.350 -0.000 0.000 0.284 96 T C -0.161 174.617 174.700 0.130 0.000 1.009 96 T CA -0.633 61.392 62.100 -0.125 0.000 0.907 96 T CB -0.532 68.327 68.868 -0.016 0.000 1.120 96 T HN 0.526 nan 8.240 nan 0.000 0.534 97 N N 0.861 119.721 118.700 0.266 0.000 2.424 97 N HA 0.632 5.371 4.740 -0.000 0.000 0.271 97 N C 1.153 176.907 175.510 0.406 0.000 0.985 97 N CA -0.190 53.032 53.050 0.287 0.000 0.921 97 N CB 1.489 40.090 38.487 0.190 0.000 1.149 97 N HN 0.112 nan 8.380 nan 0.000 0.492 98 A N 4.201 127.148 122.820 0.211 0.000 2.015 98 A HA -0.083 4.237 4.320 -0.000 0.000 0.219 98 A C 1.798 179.354 177.584 -0.048 0.000 1.163 98 A CA 1.035 53.081 52.037 0.015 0.000 0.646 98 A CB -0.336 18.704 19.000 0.066 0.000 0.806 98 A HN 0.743 nan 8.150 nan 0.000 0.448 99 K N -0.386 120.034 120.400 0.034 0.000 2.280 99 K HA -0.176 4.144 4.320 -0.000 0.000 0.202 99 K C 1.780 178.384 176.600 0.006 0.000 1.047 99 K CA 1.426 57.723 56.287 0.016 0.000 0.942 99 K CB -0.019 32.505 32.500 0.040 0.000 0.739 99 K HN 0.590 nan 8.250 nan 0.000 0.457 100 E N 1.271 121.505 120.200 0.056 0.000 2.015 100 E HA -0.067 4.283 4.350 -0.000 0.000 0.191 100 E C 1.903 178.439 176.600 -0.107 0.000 0.991 100 E CA 0.770 57.225 56.400 0.091 0.000 0.802 100 E CB -0.113 29.841 29.700 0.423 0.000 0.759 100 E HN 0.124 nan 8.360 nan 0.000 0.447 101 L N -0.002 120.942 121.223 -0.465 0.000 2.141 101 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 101 L C 2.446 179.154 176.870 -0.271 0.000 1.094 101 L CA 1.183 55.678 54.840 -0.576 0.000 0.763 101 L CB -0.314 41.103 42.059 -1.070 0.000 0.908 101 L HN 0.230 nan 8.230 nan 0.000 0.437 102 S N -0.075 115.508 115.700 -0.195 0.000 2.353 102 S HA -0.174 4.296 4.470 -0.000 0.000 0.222 102 S C 1.523 176.089 174.600 -0.057 0.000 1.035 102 S CA 1.458 59.603 58.200 -0.092 0.000 1.025 102 S CB -0.284 62.882 63.200 -0.057 0.000 0.902 102 S HN 0.602 nan 8.310 nan 0.000 0.440 103 S N 0.457 116.129 115.700 -0.046 0.000 3.593 103 S HA 0.301 4.770 4.470 -0.000 0.000 0.224 103 S C 0.462 175.046 174.600 -0.026 0.000 1.333 103 S CA -0.283 57.904 58.200 -0.022 0.000 1.164 103 S CB -0.132 63.065 63.200 -0.005 0.000 1.281 103 S HN 0.356 nan 8.310 nan 0.000 0.457 104 K N -0.345 120.034 120.400 -0.035 0.000 2.552 104 K HA 0.207 4.527 4.320 -0.000 0.000 0.196 104 K C 0.967 177.559 176.600 -0.015 0.000 1.785 104 K CA 0.611 56.876 56.287 -0.037 0.000 1.076 104 K CB 0.624 33.078 32.500 -0.077 0.000 1.559 104 K HN 0.645 nan 8.250 nan 0.000 0.591 105 G N 1.371 110.175 108.800 0.006 0.000 2.154 105 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.186 105 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.186 105 G C -0.323 174.658 174.900 0.134 0.000 1.000 105 G CA 0.063 45.199 45.100 0.060 0.000 0.664 105 G HN -0.001 nan 8.290 nan 0.000 0.513 106 V N 0.428 120.384 119.914 0.070 0.000 2.380 106 V HA 0.515 4.635 4.120 -0.000 0.000 0.286 106 V C 0.454 176.561 176.094 0.021 0.000 1.015 106 V CA -0.552 61.825 62.300 0.129 0.000 0.834 106 V CB 1.464 33.300 31.823 0.022 0.000 1.009 106 V HN 0.220 nan 8.190 nan 0.000 0.428 107 K N 3.231 123.650 120.400 0.032 0.000 2.358 107 K HA 0.309 4.629 4.320 -0.000 0.000 0.200 107 K C 1.655 178.237 176.600 -0.031 0.000 1.030 107 K CA 0.015 56.291 56.287 -0.018 0.000 1.097 107 K CB 0.078 32.563 32.500 -0.025 0.000 0.862 107 K HN 0.814 nan 8.250 nan 0.000 0.534 108 I N -2.520 118.041 120.570 -0.016 0.000 2.462 108 I HA -0.219 3.951 4.170 -0.000 0.000 0.259 108 I C 0.797 176.772 176.117 -0.237 0.000 1.156 108 I CA 1.520 62.751 61.300 -0.114 0.000 1.417 108 I CB -0.184 37.758 38.000 -0.097 0.000 1.088 108 I HN 0.135 nan 8.210 nan 0.000 0.442 109 W N 1.218 122.402 121.300 -0.192 0.000 3.127 109 W HA 0.180 4.840 4.660 -0.000 0.000 0.344 109 W C 1.643 178.053 176.519 -0.182 0.000 1.151 109 W CA -0.270 56.955 57.345 -0.201 0.000 1.765 109 W CB 0.119 29.391 29.460 -0.314 0.000 1.085 109 W HN 0.061 nan 8.180 nan 0.000 0.596 110 D N 0.277 120.682 120.400 0.008 0.000 2.123 110 D HA -0.123 4.516 4.640 -0.000 0.000 0.200 110 D C 2.296 178.572 176.300 -0.040 0.000 0.976 110 D CA 1.671 55.666 54.000 -0.009 0.000 0.831 110 D CB -0.749 40.041 40.800 -0.017 0.000 0.974 110 D HN 0.051 nan 8.370 nan 0.000 0.469 111 A N 1.665 124.438 122.820 -0.079 0.000 1.903 111 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 111 A C 1.705 179.147 177.584 -0.236 0.000 1.191 111 A CA 1.642 53.631 52.037 -0.080 0.000 0.638 111 A CB -0.646 18.303 19.000 -0.086 0.000 0.823 111 A HN 0.205 nan 8.150 nan 0.000 0.451 112 N N -0.143 118.276 118.700 -0.468 0.000 2.515 112 N HA 0.042 4.782 4.740 -0.000 0.000 0.191 112 N C 0.918 176.186 175.510 -0.403 0.000 1.182 112 N CA 0.951 53.441 53.050 -0.934 0.000 0.879 112 N CB 0.082 38.153 38.487 -0.694 0.000 0.984 112 N HN 0.496 nan 8.380 nan 0.000 0.453 113 G N 0.062 108.777 108.800 -0.141 0.000 4.100 113 G HA2 0.093 4.053 3.960 -0.000 0.000 0.294 113 G HA3 0.093 4.053 3.960 -0.000 0.000 0.294 113 G C 0.150 175.076 174.900 0.044 0.000 1.040 113 G CA -0.291 44.803 45.100 -0.009 0.000 0.829 113 G HN 0.220 nan 8.290 nan 0.000 0.505 114 S N -0.804 114.947 115.700 0.085 0.000 2.652 114 S HA 0.438 4.907 4.470 -0.000 0.000 0.270 114 S C 1.287 175.970 174.600 0.138 0.000 1.243 114 S CA -0.579 57.690 58.200 0.114 0.000 0.999 114 S CB 2.345 65.629 63.200 0.140 0.000 0.973 114 S HN 0.068 nan 8.310 nan 0.000 0.544 115 R N 0.653 121.216 120.500 0.105 0.000 2.152 115 R HA -0.058 4.282 4.340 -0.000 0.000 0.232 115 R C 0.885 177.253 176.300 0.113 0.000 1.117 115 R CA 1.927 58.086 56.100 0.099 0.000 0.981 115 R CB -0.795 29.546 30.300 0.069 0.000 0.870 115 R HN 0.785 nan 8.270 nan 0.000 0.451 116 D N -0.997 119.474 120.400 0.119 0.000 2.110 116 D HA -0.108 4.532 4.640 -0.000 0.000 0.202 116 D C 1.499 177.880 176.300 0.134 0.000 0.975 116 D CA 0.937 54.995 54.000 0.097 0.000 0.839 116 D CB -0.531 40.310 40.800 0.067 0.000 0.996 116 D HN 0.120 nan 8.370 nan 0.000 0.464 117 F N 1.472 121.452 119.950 0.051 0.000 2.161 117 F HA -0.131 4.396 4.527 -0.000 0.000 0.300 117 F C 2.123 177.987 175.800 0.107 0.000 1.089 117 F CA 1.043 59.081 58.000 0.064 0.000 1.282 117 F CB -0.283 38.750 39.000 0.056 0.000 1.010 117 F HN -0.102 nan 8.300 nan 0.000 0.485 118 L N -0.700 120.756 121.223 0.389 0.000 2.005 118 L HA -0.231 4.109 4.340 -0.000 0.000 0.207 118 L C 2.243 179.298 176.870 0.308 0.000 1.072 118 L CA 1.530 56.592 54.840 0.371 0.000 0.744 118 L CB -0.919 41.297 42.059 0.262 0.000 0.895 118 L HN 0.002 nan 8.230 nan 0.000 0.433 119 D N -0.421 120.089 120.400 0.183 0.000 2.123 119 D HA -0.201 4.439 4.640 -0.000 0.000 0.196 119 D C 2.341 178.667 176.300 0.044 0.000 0.992 119 D CA 1.658 55.715 54.000 0.095 0.000 0.833 119 D CB -0.182 40.655 40.800 0.062 0.000 0.954 119 D HN 0.187 nan 8.370 nan 0.000 0.455 120 S N 0.134 115.856 115.700 0.037 0.000 2.372 120 S HA -0.164 4.306 4.470 -0.000 0.000 0.227 120 S C 1.914 176.500 174.600 -0.024 0.000 1.044 120 S CA 0.949 59.127 58.200 -0.036 0.000 1.050 120 S CB -0.276 62.837 63.200 -0.143 0.000 0.901 120 S HN 0.253 nan 8.310 nan 0.000 0.447 121 L N 0.573 121.835 121.223 0.065 0.000 2.599 121 L HA 0.261 4.601 4.340 -0.000 0.000 0.230 121 L C 1.495 178.200 176.870 -0.275 0.000 1.141 121 L CA 0.370 55.228 54.840 0.030 0.000 0.877 121 L CB -0.526 41.735 42.059 0.336 0.000 1.009 121 L HN 0.615 nan 8.230 nan 0.000 0.447 122 G N 0.049 108.714 108.800 -0.226 0.000 2.203 122 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.231 122 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.231 122 G C -0.169 174.422 174.900 -0.515 0.000 1.058 122 G CA -0.521 44.371 45.100 -0.346 0.000 0.781 122 G HN 0.217 nan 8.290 nan 0.000 0.496 123 F N 1.475 121.451 119.950 0.044 0.000 2.739 123 F HA 0.344 4.871 4.527 -0.000 0.000 0.345 123 F C 1.759 177.586 175.800 0.044 0.000 1.373 123 F CA -0.247 57.781 58.000 0.047 0.000 1.160 123 F CB 0.525 39.562 39.000 0.061 0.000 1.137 123 F HN 0.230 nan 8.300 nan 0.000 0.524 124 S N -1.812 113.968 115.700 0.133 0.000 2.382 124 S HA -0.191 4.279 4.470 -0.000 0.000 0.228 124 S C 1.906 176.567 174.600 0.102 0.000 1.027 124 S CA 1.928 60.186 58.200 0.097 0.000 0.991 124 S CB -0.705 62.524 63.200 0.049 0.000 0.823 124 S HN 0.430 nan 8.310 nan 0.000 0.469 125 T N 1.452 116.073 114.554 0.112 0.000 2.777 125 T HA -0.028 4.322 4.350 -0.000 0.000 0.266 125 T C 1.046 175.806 174.700 0.099 0.000 1.040 125 T CA 0.755 62.911 62.100 0.093 0.000 1.141 125 T CB -0.437 68.486 68.868 0.092 0.000 0.868 125 T HN 0.476 nan 8.240 nan 0.000 0.444 126 R N 3.154 123.742 120.500 0.146 0.000 2.484 126 R HA 0.044 4.383 4.340 -0.000 0.000 0.293 126 R C 0.099 176.449 176.300 0.083 0.000 1.023 126 R CA -0.053 56.109 56.100 0.104 0.000 1.037 126 R CB 0.332 30.689 30.300 0.096 0.000 0.951 126 R HN 0.539 nan 8.270 nan 0.000 0.418 127 E N 3.190 123.421 120.200 0.053 0.000 2.301 127 E HA 0.048 4.398 4.350 -0.000 0.000 0.275 127 E C -0.818 175.811 176.600 0.049 0.000 1.030 127 E CA -0.778 55.651 56.400 0.048 0.000 0.852 127 E CB 0.968 30.687 29.700 0.032 0.000 1.060 127 E HN 0.566 nan 8.360 nan 0.000 0.401 128 E N 1.296 121.528 120.200 0.053 0.000 2.900 128 E HA -0.118 4.231 4.350 -0.000 0.000 0.259 128 E C 0.725 177.354 176.600 0.048 0.000 0.918 128 E CA 1.647 58.079 56.400 0.054 0.000 0.960 128 E CB -0.291 29.439 29.700 0.050 0.000 0.908 128 E HN 0.833 nan 8.360 nan 0.000 0.511 129 G N 4.368 113.199 108.800 0.051 0.000 2.424 129 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.207 129 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.207 129 G C 0.064 175.005 174.900 0.069 0.000 1.061 129 G CA -0.051 45.085 45.100 0.060 0.000 0.657 129 G HN 0.704 nan 8.290 nan 0.000 0.508 130 D N 1.982 122.412 120.400 0.050 0.000 2.376 130 D HA 0.233 4.872 4.640 -0.000 0.000 0.278 130 D C 1.835 178.128 176.300 -0.012 0.000 1.384 130 D CA 0.130 54.154 54.000 0.040 0.000 1.033 130 D CB 0.024 40.842 40.800 0.030 0.000 1.102 130 D HN 0.376 nan 8.370 nan 0.000 0.530 131 L N 2.984 124.216 121.223 0.015 0.000 2.552 131 L HA 0.127 4.467 4.340 -0.000 0.000 0.227 131 L C 1.632 178.393 176.870 -0.182 0.000 1.146 131 L CA 0.447 55.277 54.840 -0.016 0.000 0.858 131 L CB -0.643 41.486 42.059 0.118 0.000 0.969 131 L HN 0.640 nan 8.230 nan 0.000 0.451 132 G N 0.449 109.093 108.800 -0.260 0.000 2.660 132 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.247 132 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.247 132 G C -2.657 171.636 174.900 -1.012 0.000 1.328 132 G CA -0.515 44.224 45.100 -0.602 0.000 0.884 132 G HN -0.009 nan 8.290 nan 0.000 0.531 133 P HA 0.354 nan 4.420 nan 0.000 0.237 133 P C 1.031 178.060 177.300 -0.452 0.000 1.788 133 P CA 0.531 62.928 63.100 -1.170 0.000 1.061 133 P CB -0.006 31.018 31.700 -1.128 0.000 1.967 134 V N 0.524 120.220 119.914 -0.364 0.000 4.523 134 V HA 0.115 4.235 4.120 -0.000 0.000 0.270 134 V C 1.554 177.473 176.094 -0.292 0.000 1.181 134 V CA 0.015 62.122 62.300 -0.321 0.000 0.737 134 V CB -1.264 30.390 31.823 -0.280 0.000 1.207 134 V HN 0.063 nan 8.190 nan 0.000 0.389 135 Y N 1.672 121.795 120.300 -0.295 0.000 2.049 135 Y HA 0.033 4.582 4.550 -0.000 0.000 0.277 135 Y C 2.897 178.419 175.900 -0.631 0.000 1.143 135 Y CA 2.494 60.242 58.100 -0.586 0.000 1.115 135 Y CB -1.521 36.195 38.460 -1.240 0.000 0.975 135 Y HN 0.692 nan 8.280 nan 0.000 0.487 136 G N -0.619 107.947 108.800 -0.391 0.000 2.547 136 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.221 136 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.221 136 G C 1.660 176.556 174.900 -0.007 0.000 1.140 136 G CA 1.289 46.225 45.100 -0.274 0.000 0.760 136 G HN 0.385 nan 8.290 nan 0.000 0.583 137 F N 1.117 120.979 119.950 -0.147 0.000 2.084 137 F HA 0.000 4.527 4.527 -0.000 0.000 0.296 137 F C 2.878 178.701 175.800 0.038 0.000 1.111 137 F CA 1.685 59.657 58.000 -0.046 0.000 1.224 137 F CB -0.185 38.703 39.000 -0.187 0.000 0.991 137 F HN 0.073 nan 8.300 nan 0.000 0.471 138 Q N -0.880 118.952 119.800 0.053 0.000 2.226 138 Q HA -0.210 4.130 4.340 -0.000 0.000 0.204 138 Q C 1.984 178.179 176.000 0.326 0.000 0.975 138 Q CA 1.253 57.133 55.803 0.129 0.000 0.866 138 Q CB -0.856 28.034 28.738 0.254 0.000 0.915 138 Q HN 0.539 nan 8.270 nan 0.000 0.440 139 W N 0.613 121.919 121.300 0.010 0.000 2.476 139 W HA -0.003 4.657 4.660 -0.000 0.000 0.281 139 W C 1.632 178.087 176.519 -0.106 0.000 1.230 139 W CA 0.485 57.832 57.345 0.003 0.000 1.287 139 W CB 0.241 29.715 29.460 0.023 0.000 1.108 139 W HN 0.084 nan 8.180 nan 0.000 0.567 140 R N -1.326 119.156 120.500 -0.030 0.000 2.446 140 R HA 0.144 4.484 4.340 -0.000 0.000 0.254 140 R C 0.030 175.775 176.300 -0.925 0.000 0.918 140 R CA 0.454 56.306 56.100 -0.413 0.000 1.069 140 R CB -0.316 29.715 30.300 -0.448 0.000 1.194 140 R HN 0.268 nan 8.270 nan 0.000 0.534 141 H N -0.872 118.039 119.070 -0.264 0.000 3.064 141 H HA 0.139 4.694 4.556 -0.000 0.000 0.232 141 H C -0.625 174.401 175.328 -0.504 0.000 1.308 141 H CA -0.816 54.974 56.048 -0.430 0.000 1.010 141 H CB -0.314 29.009 29.762 -0.733 0.000 2.408 141 H HN -0.052 nan 8.280 nan 0.000 0.599 142 F N 2.198 121.969 119.950 -0.298 0.000 2.580 142 F HA 0.171 4.698 4.527 -0.000 0.000 0.398 142 F C 1.477 177.215 175.800 -0.102 0.000 1.023 142 F CA 2.362 60.254 58.000 -0.181 0.000 1.188 142 F CB 0.378 39.339 39.000 -0.065 0.000 1.005 142 F HN 0.573 nan 8.300 nan 0.000 0.546 143 G N 3.349 111.846 108.800 -0.504 0.000 2.345 143 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.218 143 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.218 143 G C 0.425 175.302 174.900 -0.037 0.000 1.058 143 G CA -0.139 44.850 45.100 -0.184 0.000 0.632 143 G HN 1.460 nan 8.290 nan 0.000 0.508 144 A N 0.695 123.512 122.820 -0.006 0.000 2.584 144 A HA 0.442 4.761 4.320 -0.000 0.000 0.239 144 A C 0.566 178.313 177.584 0.270 0.000 1.043 144 A CA 1.359 53.478 52.037 0.138 0.000 0.756 144 A CB 0.173 19.267 19.000 0.157 0.000 0.963 144 A HN 1.022 nan 8.150 nan 0.000 0.511 145 E N 1.758 122.093 120.200 0.225 0.000 2.292 145 E HA 0.142 4.491 4.350 -0.000 0.000 0.265 145 E C -0.750 176.015 176.600 0.275 0.000 1.093 145 E CA 0.249 56.772 56.400 0.206 0.000 0.922 145 E CB -0.163 29.617 29.700 0.132 0.000 1.001 145 E HN 0.442 nan 8.360 nan 0.000 0.444 146 Y N 4.763 125.092 120.300 0.048 0.000 2.442 146 Y HA 0.074 4.624 4.550 -0.000 0.000 0.330 146 Y C 1.003 176.885 175.900 -0.031 0.000 1.129 146 Y CA 0.565 58.558 58.100 -0.178 0.000 1.365 146 Y CB 0.630 38.767 38.460 -0.539 0.000 1.233 146 Y HN 0.616 nan 8.280 nan 0.000 0.529 147 R N 2.287 122.555 120.500 -0.387 0.000 2.076 147 R HA 0.205 4.545 4.340 -0.000 0.000 0.203 147 R C -0.646 175.381 176.300 -0.455 0.000 1.229 147 R CA 0.780 56.711 56.100 -0.282 0.000 1.094 147 R CB 0.299 30.476 30.300 -0.205 0.000 0.991 147 R HN 0.831 nan 8.270 nan 0.000 0.471 148 D N -1.636 118.353 120.400 -0.685 0.000 2.694 148 D HA -0.003 4.637 4.640 -0.000 0.000 0.260 148 D C 0.484 176.546 176.300 -0.398 0.000 1.250 148 D CA -0.599 53.114 54.000 -0.479 0.000 0.763 148 D CB 0.681 41.363 40.800 -0.196 0.000 1.311 148 D HN 0.038 nan 8.370 nan 0.000 0.420 149 M N -0.701 118.832 119.600 -0.111 0.000 2.623 149 M HA 0.060 4.540 4.480 -0.000 0.000 0.258 149 M C 0.320 176.607 176.300 -0.021 0.000 1.067 149 M CA 1.214 56.528 55.300 0.022 0.000 1.068 149 M CB -0.161 32.486 32.600 0.077 0.000 1.409 149 M HN 0.277 nan 8.290 nan 0.000 0.504 150 E N 0.759 120.895 120.200 -0.106 0.000 2.473 150 E HA 0.222 4.572 4.350 -0.000 0.000 0.204 150 E C 0.198 176.661 176.600 -0.229 0.000 0.994 150 E CA 0.120 56.448 56.400 -0.119 0.000 0.945 150 E CB 0.398 30.043 29.700 -0.092 0.000 0.990 150 E HN 0.483 nan 8.360 nan 0.000 0.493 151 S N 1.778 117.247 115.700 -0.386 0.000 2.573 151 S HA 0.019 4.489 4.470 -0.000 0.000 0.277 151 S C 0.117 174.225 174.600 -0.821 0.000 1.346 151 S CA -0.141 57.682 58.200 -0.628 0.000 1.034 151 S CB 0.601 63.289 63.200 -0.853 0.000 0.879 151 S HN 0.079 nan 8.310 nan 0.000 0.528 152 D N -0.076 119.938 120.400 -0.643 0.000 2.317 152 D HA 0.262 4.901 4.640 -0.000 0.000 0.234 152 D C -0.645 175.332 176.300 -0.538 0.000 1.112 152 D CA -0.274 53.449 54.000 -0.462 0.000 0.840 152 D CB 0.270 40.936 40.800 -0.224 0.000 1.078 152 D HN 0.529 nan 8.370 nan 0.000 0.486 153 Y N 1.498 121.693 120.300 -0.176 0.000 2.524 153 Y HA 0.233 4.783 4.550 -0.001 0.000 0.266 153 Y C 0.980 176.795 175.900 -0.141 0.000 1.180 153 Y CA -0.631 57.305 58.100 -0.273 0.000 1.244 153 Y CB 0.414 38.449 38.460 -0.707 0.000 1.125 153 Y HN 0.215 nan 8.280 nan 0.000 0.524 154 S N 0.916 116.659 115.700 0.071 0.000 2.544 154 S HA 0.246 4.716 4.470 -0.000 0.000 0.290 154 S C 1.181 175.862 174.600 0.136 0.000 1.276 154 S CA 0.906 59.193 58.200 0.145 0.000 1.075 154 S CB 0.055 63.302 63.200 0.077 0.000 0.849 154 S HN 0.831 nan 8.310 nan 0.000 0.494 155 G N 2.894 111.796 108.800 0.170 0.000 2.160 155 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.244 155 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.244 155 G C -0.246 174.740 174.900 0.142 0.000 1.022 155 G CA -0.112 45.063 45.100 0.125 0.000 0.741 155 G HN 0.649 nan 8.290 nan 0.000 0.508 156 Q N -1.023 118.910 119.800 0.222 0.000 2.413 156 Q HA 0.612 4.952 4.340 -0.000 0.000 0.276 156 Q C 0.739 176.867 176.000 0.214 0.000 1.099 156 Q CA -0.376 55.553 55.803 0.210 0.000 0.814 156 Q CB 2.177 31.058 28.738 0.239 0.000 1.379 156 Q HN 1.554 nan 8.270 nan 0.000 0.436 157 G N -0.104 108.776 108.800 0.132 0.000 2.740 157 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.250 157 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.250 157 G C -0.641 174.303 174.900 0.073 0.000 1.358 157 G CA -0.476 44.675 45.100 0.085 0.000 0.897 157 G HN 0.456 nan 8.290 nan 0.000 0.567 158 V N 0.793 120.754 119.914 0.079 0.000 2.370 158 V HA 0.351 4.471 4.120 -0.000 0.000 0.279 158 V C 0.339 176.420 176.094 -0.022 0.000 1.029 158 V CA -0.209 62.116 62.300 0.041 0.000 0.870 158 V CB 1.675 33.530 31.823 0.054 0.000 0.984 158 V HN 0.749 nan 8.190 nan 0.000 0.451 159 D N 4.217 124.581 120.400 -0.059 0.000 2.498 159 D HA 0.080 4.720 4.640 -0.000 0.000 0.229 159 D C 1.295 177.556 176.300 -0.065 0.000 1.188 159 D CA 0.283 54.224 54.000 -0.100 0.000 1.028 159 D CB 0.662 41.408 40.800 -0.090 0.000 1.087 159 D HN 0.630 nan 8.370 nan 0.000 0.510 160 Q N 1.273 121.040 119.800 -0.055 0.000 2.045 160 Q HA -0.218 4.122 4.340 -0.000 0.000 0.206 160 Q C 1.882 177.818 176.000 -0.106 0.000 0.991 160 Q CA 1.034 56.790 55.803 -0.079 0.000 0.851 160 Q CB 0.031 28.717 28.738 -0.088 0.000 0.911 160 Q HN 0.420 nan 8.270 nan 0.000 0.418 161 L N 1.130 122.284 121.223 -0.115 0.000 1.978 161 L HA -0.306 4.033 4.340 -0.000 0.000 0.218 161 L C 2.449 179.260 176.870 -0.098 0.000 1.075 161 L CA 2.267 57.024 54.840 -0.137 0.000 0.767 161 L CB -0.685 41.351 42.059 -0.037 0.000 0.890 161 L HN 0.198 nan 8.230 nan 0.000 0.434 162 Q N -0.309 119.457 119.800 -0.056 0.000 2.170 162 Q HA -0.250 4.089 4.340 -0.000 0.000 0.203 162 Q C 2.287 178.254 176.000 -0.056 0.000 0.976 162 Q CA 2.049 57.826 55.803 -0.044 0.000 0.858 162 Q CB -0.256 28.468 28.738 -0.023 0.000 0.907 162 Q HN 0.540 nan 8.270 nan 0.000 0.433 163 K N -1.176 119.188 120.400 -0.059 0.000 2.057 163 K HA -0.080 4.240 4.320 -0.000 0.000 0.207 163 K C 1.829 178.390 176.600 -0.065 0.000 1.049 163 K CA 1.224 57.479 56.287 -0.053 0.000 0.931 163 K CB -0.107 32.363 32.500 -0.049 0.000 0.714 163 K HN 0.111 nan 8.250 nan 0.000 0.440 164 V N 1.589 121.449 119.914 -0.090 0.000 2.261 164 V HA -0.291 3.829 4.120 -0.000 0.000 0.246 164 V C 2.243 178.246 176.094 -0.151 0.000 1.047 164 V CA 1.597 63.828 62.300 -0.115 0.000 1.015 164 V CB -0.394 31.323 31.823 -0.177 0.000 0.642 164 V HN 0.328 nan 8.190 nan 0.000 0.446 165 I N 0.305 120.778 120.570 -0.162 0.000 2.118 165 I HA -0.269 3.901 4.170 -0.000 0.000 0.241 165 I C 2.325 178.389 176.117 -0.088 0.000 1.070 165 I CA 1.912 63.132 61.300 -0.134 0.000 1.327 165 I CB -1.598 36.351 38.000 -0.086 0.000 1.034 165 I HN 0.351 nan 8.210 nan 0.000 0.405 166 D N 0.832 121.192 120.400 -0.066 0.000 2.106 166 D HA -0.159 4.481 4.640 -0.000 0.000 0.191 166 D C 2.233 178.505 176.300 -0.046 0.000 0.997 166 D CA 2.092 56.064 54.000 -0.048 0.000 0.834 166 D CB -0.479 40.299 40.800 -0.037 0.000 0.956 166 D HN 0.295 nan 8.370 nan 0.000 0.448 167 T N 1.137 115.663 114.554 -0.047 0.000 2.684 167 T HA -0.103 4.247 4.350 -0.000 0.000 0.267 167 T C 2.200 176.875 174.700 -0.041 0.000 1.036 167 T CA 0.672 62.751 62.100 -0.036 0.000 1.148 167 T CB -0.343 68.510 68.868 -0.025 0.000 0.863 167 T HN 0.181 nan 8.240 nan 0.000 0.436 168 I N 0.734 121.270 120.570 -0.056 0.000 2.399 168 I HA -0.234 3.936 4.170 -0.000 0.000 0.254 168 I C 2.476 178.561 176.117 -0.054 0.000 1.146 168 I CA 1.416 62.681 61.300 -0.058 0.000 1.412 168 I CB -0.325 37.620 38.000 -0.092 0.000 1.076 168 I HN 0.271 nan 8.210 nan 0.000 0.432 169 K N -0.004 120.365 120.400 -0.052 0.000 2.098 169 K HA -0.076 4.244 4.320 -0.000 0.000 0.203 169 K C 2.114 178.691 176.600 -0.038 0.000 1.051 169 K CA 1.853 58.113 56.287 -0.045 0.000 0.957 169 K CB -0.080 32.394 32.500 -0.043 0.000 0.738 169 K HN 0.437 nan 8.250 nan 0.000 0.447 170 T N -1.850 112.683 114.554 -0.035 0.000 3.040 170 T HA 0.103 4.452 4.350 -0.000 0.000 0.252 170 T C 0.646 175.328 174.700 -0.029 0.000 1.064 170 T CA 0.024 62.107 62.100 -0.030 0.000 1.110 170 T CB 0.181 69.034 68.868 -0.025 0.000 0.921 170 T HN -0.093 nan 8.240 nan 0.000 0.480 171 N N 2.002 120.683 118.700 -0.030 0.000 2.726 171 N HA 0.238 4.978 4.740 -0.000 0.000 0.253 171 N C -2.473 173.016 175.510 -0.034 0.000 1.530 171 N CA -1.024 52.008 53.050 -0.029 0.000 0.772 171 N CB 1.962 40.435 38.487 -0.022 0.000 1.220 171 N HN 0.242 nan 8.380 nan 0.000 0.508 172 P HA -0.092 nan 4.420 nan 0.000 0.221 172 P C 0.457 177.709 177.300 -0.079 0.000 1.145 172 P CA 1.098 64.162 63.100 -0.060 0.000 0.795 172 P CB 0.566 32.223 31.700 -0.071 0.000 0.775 173 D N -0.165 120.193 120.400 -0.071 0.000 2.312 173 D HA -0.056 4.584 4.640 -0.000 0.000 0.211 173 D C 0.430 176.709 176.300 -0.035 0.000 0.964 173 D CA 0.558 54.513 54.000 -0.075 0.000 0.877 173 D CB -0.946 39.821 40.800 -0.054 0.000 0.924 173 D HN 0.252 nan 8.370 nan 0.000 0.515 174 D N 0.158 120.547 120.400 -0.019 0.000 2.583 174 D HA -0.077 4.562 4.640 -0.000 0.000 0.232 174 D C 0.707 177.026 176.300 0.033 0.000 1.128 174 D CA 0.419 54.422 54.000 0.005 0.000 0.859 174 D CB 0.578 41.380 40.800 0.004 0.000 1.169 174 D HN -0.048 nan 8.370 nan 0.000 0.481 175 R N 2.843 123.366 120.500 0.039 0.000 2.552 175 R HA 0.190 4.529 4.340 -0.000 0.000 0.314 175 R C 0.500 176.825 176.300 0.041 0.000 1.041 175 R CA -0.087 56.049 56.100 0.060 0.000 1.076 175 R CB 0.472 30.805 30.300 0.054 0.000 1.290 175 R HN 0.250 nan 8.270 nan 0.000 0.563 176 R N 0.191 120.711 120.500 0.033 0.000 2.535 176 R HA 0.275 4.615 4.340 -0.000 0.000 0.323 176 R C 0.102 176.420 176.300 0.030 0.000 0.979 176 R CA -0.066 56.045 56.100 0.018 0.000 1.120 176 R CB 0.561 30.862 30.300 0.003 0.000 1.306 176 R HN 0.062 nan 8.270 nan 0.000 0.540 177 I N 2.246 122.855 120.570 0.064 0.000 2.755 177 I HA 0.020 4.190 4.170 -0.000 0.000 0.303 177 I C -0.208 175.991 176.117 0.136 0.000 1.168 177 I CA 0.860 62.225 61.300 0.108 0.000 1.588 177 I CB -0.406 37.697 38.000 0.172 0.000 1.509 177 I HN 0.020 nan 8.210 nan 0.000 0.734 178 I N 5.849 126.463 120.570 0.073 0.000 2.730 178 I HA 0.423 4.593 4.170 -0.000 0.000 0.298 178 I C -0.249 175.877 176.117 0.015 0.000 1.089 178 I CA -0.585 60.739 61.300 0.040 0.000 1.041 178 I CB 2.595 40.588 38.000 -0.012 0.000 1.235 178 I HN 0.376 nan 8.210 nan 0.000 0.423 179 M N 5.288 124.895 119.600 0.010 0.000 2.018 179 M HA 0.293 4.773 4.480 -0.000 0.000 0.311 179 M C -1.461 174.852 176.300 0.021 0.000 0.928 179 M CA -0.341 54.930 55.300 -0.048 0.000 0.911 179 M CB 1.399 33.914 32.600 -0.141 0.000 1.447 179 M HN 0.638 nan 8.290 nan 0.000 0.407 180 C N 3.332 122.649 119.300 0.028 0.000 2.255 180 C HA 0.706 5.165 4.460 -0.000 0.000 0.326 180 C C 1.261 176.448 174.990 0.328 0.000 1.258 180 C CA -0.078 59.026 59.018 0.144 0.000 1.676 180 C CB 0.197 27.959 27.740 0.036 0.000 2.314 180 C HN 0.934 nan 8.230 nan 0.000 0.509 181 A N 5.831 128.940 122.820 0.482 0.000 2.387 181 A HA 0.220 4.539 4.320 -0.000 0.000 0.234 181 A C 0.406 178.255 177.584 0.441 0.000 1.253 181 A CA -0.285 52.080 52.037 0.547 0.000 0.894 181 A CB 0.001 19.440 19.000 0.731 0.000 0.963 181 A HN 0.917 nan 8.150 nan 0.000 0.508 182 W N 1.707 123.180 121.300 0.289 0.000 2.288 182 W HA 0.398 5.058 4.660 -0.001 0.000 0.325 182 W C -1.126 175.553 176.519 0.266 0.000 1.019 182 W CA -0.751 56.725 57.345 0.218 0.000 1.403 182 W CB 0.616 30.181 29.460 0.175 0.000 1.226 182 W HN 0.198 nan 8.180 nan 0.000 0.391 183 N N 7.701 126.323 118.700 -0.130 0.000 2.706 183 N HA 0.239 4.979 4.740 -0.000 0.000 0.240 183 N C -1.817 173.536 175.510 -0.262 0.000 1.039 183 N CA -2.073 50.930 53.050 -0.079 0.000 0.888 183 N CB 1.615 39.943 38.487 -0.265 0.000 1.128 183 N HN 0.078 nan 8.380 nan 0.000 0.512 184 P HA -0.164 nan 4.420 nan 0.000 0.218 184 P C 1.265 178.510 177.300 -0.092 0.000 1.152 184 P CA 1.141 64.181 63.100 -0.100 0.000 0.857 184 P CB 0.391 32.151 31.700 0.100 0.000 0.787 185 R N -0.706 119.752 120.500 -0.070 0.000 2.148 185 R HA -0.092 4.247 4.340 -0.000 0.000 0.227 185 R C 0.642 176.888 176.300 -0.090 0.000 1.103 185 R CA 1.314 57.379 56.100 -0.059 0.000 0.983 185 R CB -0.364 29.909 30.300 -0.044 0.000 0.874 185 R HN 0.235 nan 8.270 nan 0.000 0.451 186 D N -0.407 119.901 120.400 -0.154 0.000 2.369 186 D HA -0.007 4.633 4.640 -0.000 0.000 0.211 186 D C 1.477 177.663 176.300 -0.190 0.000 1.077 186 D CA -0.042 53.858 54.000 -0.166 0.000 0.842 186 D CB 0.222 40.900 40.800 -0.204 0.000 0.947 186 D HN -0.004 nan 8.370 nan 0.000 0.509 187 L N 1.256 122.343 121.223 -0.226 0.000 2.013 187 L HA -0.119 4.220 4.340 -0.000 0.000 0.212 187 L C -0.582 176.229 176.870 -0.098 0.000 1.073 187 L CA 2.048 56.744 54.840 -0.239 0.000 0.753 187 L CB -1.450 40.434 42.059 -0.292 0.000 0.890 187 L HN 0.061 nan 8.230 nan 0.000 0.432 188 P HA -0.119 nan 4.420 nan 0.000 0.218 188 P C 1.459 178.860 177.300 0.168 0.000 1.149 188 P CA 0.994 64.122 63.100 0.046 0.000 0.817 188 P CB 0.075 31.793 31.700 0.030 0.000 0.785 189 L N -2.772 118.508 121.223 0.095 0.000 2.599 189 L HA 0.110 4.450 4.340 -0.000 0.000 0.230 189 L C 1.233 178.023 176.870 -0.134 0.000 1.141 189 L CA 0.793 55.698 54.840 0.108 0.000 0.877 189 L CB -0.980 41.056 42.059 -0.039 0.000 1.009 189 L HN 0.029 nan 8.230 nan 0.000 0.447 190 M N -1.151 118.391 119.600 -0.096 0.000 2.274 190 M HA 0.278 4.757 4.480 -0.000 0.000 0.344 190 M C 1.432 177.708 176.300 -0.042 0.000 1.161 190 M CA -0.195 55.009 55.300 -0.159 0.000 1.126 190 M CB 1.567 34.069 32.600 -0.164 0.000 1.522 190 M HN 0.076 nan 8.290 nan 0.000 0.461 191 A N 3.528 126.306 122.820 -0.070 0.000 2.121 191 A HA 0.198 4.518 4.320 -0.000 0.000 0.218 191 A C 0.289 177.924 177.584 0.085 0.000 1.154 191 A CA 0.923 52.973 52.037 0.023 0.000 0.679 191 A CB -0.518 18.464 19.000 -0.029 0.000 0.795 191 A HN 0.763 nan 8.150 nan 0.000 0.458 192 L N -4.785 116.475 121.223 0.062 0.000 3.077 192 L HA 0.444 4.784 4.340 -0.000 0.000 0.254 192 L C -3.243 173.647 176.870 0.033 0.000 0.959 192 L CA -1.537 53.345 54.840 0.070 0.000 1.030 192 L CB 0.658 42.746 42.059 0.049 0.000 1.679 192 L HN -0.126 nan 8.230 nan 0.000 0.468 193 P HA 0.195 nan 4.420 nan 0.000 0.266 193 P C -2.525 174.829 177.300 0.090 0.000 1.195 193 P CA -0.466 62.634 63.100 0.001 0.000 0.768 193 P CB -0.090 31.674 31.700 0.106 0.000 0.838 194 P HA 0.056 nan 4.420 nan 0.000 0.271 194 P C 0.569 178.087 177.300 0.363 0.000 1.220 194 P CA -0.123 63.037 63.100 0.101 0.000 0.768 194 P CB 0.596 32.214 31.700 -0.137 0.000 0.848 195 C N 2.115 121.579 119.300 0.273 0.000 2.446 195 C HA -0.035 4.425 4.460 -0.000 0.000 0.279 195 C C 1.283 176.373 174.990 0.166 0.000 1.366 195 C CA 0.512 59.610 59.018 0.133 0.000 1.763 195 C CB -1.519 26.179 27.740 -0.071 0.000 1.929 195 C HN 0.549 nan 8.230 nan 0.000 0.509 196 H N 0.180 119.593 119.070 0.571 0.000 2.788 196 H HA 0.378 4.934 4.556 -0.000 0.000 0.254 196 H C 1.050 176.696 175.328 0.529 0.000 1.541 196 H CA 0.248 56.579 56.048 0.471 0.000 1.295 196 H CB -0.045 29.995 29.762 0.464 0.000 1.592 196 H HN 0.343 nan 8.280 nan 0.000 0.545 197 A N 3.720 126.858 122.820 0.529 0.000 1.859 197 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 197 A C 0.911 178.761 177.584 0.442 0.000 1.242 197 A CA 2.000 54.330 52.037 0.488 0.000 0.661 197 A CB -0.235 18.928 19.000 0.273 0.000 0.842 197 A HN 0.560 nan 8.150 nan 0.000 0.455 198 L N -5.102 116.310 121.223 0.315 0.000 2.502 198 L HA 0.741 5.081 4.340 -0.000 0.000 0.253 198 L C -0.552 176.373 176.870 0.092 0.000 1.070 198 L CA -1.097 53.867 54.840 0.207 0.000 0.871 198 L CB 1.313 43.439 42.059 0.112 0.000 1.487 198 L HN 0.779 nan 8.230 nan 0.000 0.408 199 C N -0.647 118.655 119.300 0.003 0.000 2.888 199 C HA 0.878 5.338 4.460 -0.000 0.000 0.308 199 C C -0.766 174.096 174.990 -0.213 0.000 1.213 199 C CA -0.392 58.535 59.018 -0.152 0.000 1.461 199 C CB 1.190 28.807 27.740 -0.204 0.000 1.934 199 C HN 1.176 nan 8.230 nan 0.000 0.474 200 Q N 1.249 120.864 119.800 -0.309 0.000 2.356 200 Q HA 0.738 5.078 4.340 -0.000 0.000 0.270 200 Q C -1.906 173.858 176.000 -0.394 0.000 1.058 200 Q CA -0.388 55.275 55.803 -0.233 0.000 0.802 200 Q CB 1.550 30.227 28.738 -0.102 0.000 1.303 200 Q HN 0.724 nan 8.270 nan 0.000 0.444 201 F N 2.457 122.441 119.950 0.057 0.000 2.425 201 F HA 0.477 5.004 4.527 -0.000 0.000 0.331 201 F C -0.689 175.204 175.800 0.155 0.000 1.085 201 F CA -0.538 57.518 58.000 0.093 0.000 1.028 201 F CB 1.293 40.325 39.000 0.053 0.000 1.177 201 F HN 0.513 nan 8.300 nan 0.000 0.487 202 Y N 1.984 122.385 120.300 0.168 0.000 2.457 202 Y HA 0.732 5.281 4.550 -0.000 0.000 0.343 202 Y C -1.856 174.097 175.900 0.088 0.000 0.994 202 Y CA -1.046 57.107 58.100 0.089 0.000 1.031 202 Y CB 1.605 40.086 38.460 0.034 0.000 1.246 202 Y HN 0.342 nan 8.280 nan 0.000 0.449 203 V N 6.800 126.543 119.914 -0.285 0.000 2.588 203 V HA 0.774 4.894 4.120 -0.000 0.000 0.304 203 V C -1.217 174.581 176.094 -0.493 0.000 1.042 203 V CA -0.865 61.276 62.300 -0.266 0.000 0.877 203 V CB 1.440 33.187 31.823 -0.127 0.000 0.996 203 V HN 0.651 nan 8.190 nan 0.000 0.425 204 V N 4.674 124.394 119.914 -0.323 0.000 2.882 204 V HA 0.491 4.611 4.120 -0.000 0.000 0.295 204 V C -0.502 175.533 176.094 -0.098 0.000 1.273 204 V CA -0.546 61.603 62.300 -0.251 0.000 0.949 204 V CB 2.164 33.808 31.823 -0.298 0.000 1.071 204 V HN 0.982 nan 8.190 nan 0.000 0.432 205 N N 3.927 122.583 118.700 -0.072 0.000 2.738 205 N HA -0.177 4.562 4.740 -0.000 0.000 0.249 205 N C 0.761 176.252 175.510 -0.031 0.000 1.047 205 N CA 1.335 54.363 53.050 -0.037 0.000 0.707 205 N CB -1.347 37.131 38.487 -0.015 0.000 0.937 205 N HN 1.122 nan 8.380 nan 0.000 0.545 206 S N -2.256 113.418 115.700 -0.043 0.000 2.675 206 S HA -0.272 4.198 4.470 -0.000 0.000 0.258 206 S C 0.215 174.798 174.600 -0.027 0.000 1.282 206 S CA 1.679 59.858 58.200 -0.035 0.000 1.471 206 S CB -0.585 62.599 63.200 -0.026 0.000 1.848 206 S HN 0.700 nan 8.310 nan 0.000 0.655 207 E N 0.563 120.752 120.200 -0.019 0.000 2.229 207 E HA 0.441 4.790 4.350 -0.000 0.000 0.283 207 E C -0.389 176.224 176.600 0.021 0.000 1.030 207 E CA -0.447 55.955 56.400 0.003 0.000 0.836 207 E CB 0.858 30.573 29.700 0.025 0.000 1.068 207 E HN 0.258 nan 8.360 nan 0.000 0.401 208 L N 2.642 123.887 121.223 0.036 0.000 2.289 208 L HA 0.400 4.740 4.340 -0.000 0.000 0.285 208 L C -0.750 176.217 176.870 0.162 0.000 1.049 208 L CA 0.246 55.142 54.840 0.093 0.000 0.804 208 L CB 1.567 43.669 42.059 0.073 0.000 1.195 208 L HN 0.307 nan 8.230 nan 0.000 0.428 209 S N 3.414 119.267 115.700 0.255 0.000 2.599 209 S HA 0.760 5.230 4.470 -0.000 0.000 0.294 209 S C -1.474 173.288 174.600 0.271 0.000 1.094 209 S CA -0.573 57.779 58.200 0.254 0.000 0.931 209 S CB 1.628 64.980 63.200 0.253 0.000 1.093 209 S HN 0.912 nan 8.310 nan 0.000 0.488 210 C N 2.014 121.422 119.300 0.180 0.000 2.888 210 C HA 0.756 5.216 4.460 -0.000 0.000 0.308 210 C C -1.446 173.521 174.990 -0.038 0.000 1.213 210 C CA -0.271 58.728 59.018 -0.030 0.000 1.461 210 C CB 1.290 29.018 27.740 -0.020 0.000 1.934 210 C HN 0.974 nan 8.230 nan 0.000 0.474 211 Q N 3.236 122.914 119.800 -0.203 0.000 2.337 211 Q HA 0.729 5.069 4.340 -0.000 0.000 0.270 211 Q C -1.831 174.044 176.000 -0.207 0.000 1.043 211 Q CA -0.637 55.027 55.803 -0.232 0.000 0.794 211 Q CB 1.929 30.534 28.738 -0.221 0.000 1.281 211 Q HN 0.807 nan 8.270 nan 0.000 0.446 212 L N 3.906 125.013 121.223 -0.194 0.000 2.329 212 L HA 0.485 4.824 4.340 -0.000 0.000 0.279 212 L C -1.933 174.866 176.870 -0.119 0.000 1.014 212 L CA -0.481 54.250 54.840 -0.183 0.000 0.814 212 L CB 1.479 43.406 42.059 -0.220 0.000 1.257 212 L HN 0.717 nan 8.230 nan 0.000 0.424 213 Y N 4.120 124.350 120.300 -0.117 0.000 2.417 213 Y HA 0.455 5.004 4.550 -0.000 0.000 0.336 213 Y C -0.446 175.466 175.900 0.020 0.000 0.961 213 Y CA -0.151 57.897 58.100 -0.088 0.000 1.215 213 Y CB 0.868 39.275 38.460 -0.089 0.000 1.120 213 Y HN 0.715 nan 8.280 nan 0.000 0.499 214 Q N 6.547 126.112 119.800 -0.392 0.000 2.347 214 Q HA 0.258 4.598 4.340 -0.000 0.000 0.262 214 Q C 0.945 176.785 176.000 -0.267 0.000 0.980 214 Q CA -0.658 55.100 55.803 -0.074 0.000 0.867 214 Q CB 0.919 29.737 28.738 0.134 0.000 1.242 214 Q HN 0.962 nan 8.270 nan 0.000 0.453 215 R N 1.428 121.918 120.500 -0.017 0.000 2.092 215 R HA 0.032 4.372 4.340 -0.000 0.000 0.231 215 R C 0.432 176.790 176.300 0.097 0.000 1.119 215 R CA 0.844 56.982 56.100 0.064 0.000 0.970 215 R CB 0.117 30.505 30.300 0.148 0.000 0.864 215 R HN 0.306 nan 8.270 nan 0.000 0.440 216 S N -0.438 115.342 115.700 0.133 0.000 2.571 216 S HA 0.631 5.101 4.470 -0.000 0.000 0.284 216 S C -1.041 173.673 174.600 0.191 0.000 1.128 216 S CA -0.459 57.872 58.200 0.218 0.000 0.970 216 S CB 2.068 65.420 63.200 0.253 0.000 1.039 216 S HN 0.480 nan 8.310 nan 0.000 0.485 217 G N 2.294 111.173 108.800 0.131 0.000 2.739 217 G HA2 0.420 4.379 3.960 -0.000 0.000 0.291 217 G HA3 0.420 4.379 3.960 -0.000 0.000 0.291 217 G C -1.657 173.029 174.900 -0.357 0.000 1.478 217 G CA -0.537 44.566 45.100 0.005 0.000 1.062 217 G HN 0.597 nan 8.290 nan 0.000 0.532 218 D N 3.576 123.879 120.400 -0.163 0.000 2.393 218 D HA 0.135 4.775 4.640 -0.000 0.000 0.232 218 D C 1.721 178.043 176.300 0.036 0.000 1.192 218 D CA -0.626 53.285 54.000 -0.147 0.000 0.882 218 D CB 0.860 41.745 40.800 0.142 0.000 1.038 218 D HN 0.096 nan 8.370 nan 0.000 0.499 219 M N 2.553 122.144 119.600 -0.016 0.000 2.144 219 M HA -0.047 4.433 4.480 -0.000 0.000 0.260 219 M C 1.866 178.325 176.300 0.266 0.000 1.067 219 M CA 0.987 56.355 55.300 0.114 0.000 1.095 219 M CB -1.375 31.218 32.600 -0.012 0.000 1.365 219 M HN 0.470 nan 8.290 nan 0.000 0.406 220 G N 1.169 110.139 108.800 0.284 0.000 2.705 220 G HA2 0.007 3.966 3.960 -0.000 0.000 0.214 220 G HA3 0.007 3.966 3.960 -0.000 0.000 0.214 220 G C 0.567 175.632 174.900 0.275 0.000 1.321 220 G CA 0.265 45.567 45.100 0.338 0.000 0.826 220 G HN 0.507 nan 8.290 nan 0.000 0.595 221 L N -2.037 119.337 121.223 0.251 0.000 2.337 221 L HA 0.857 5.197 4.340 -0.000 0.000 0.269 221 L C 0.489 177.462 176.870 0.172 0.000 1.018 221 L CA -0.192 54.758 54.840 0.184 0.000 0.876 221 L CB 1.367 43.495 42.059 0.115 0.000 1.236 221 L HN 0.466 nan 8.230 nan 0.000 0.436 222 G N 1.378 110.303 108.800 0.208 0.000 4.399 222 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.159 222 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.159 222 G C 0.511 175.581 174.900 0.284 0.000 1.458 222 G CA 0.412 45.629 45.100 0.195 0.000 0.942 222 G HN 0.168 nan 8.290 nan 0.000 0.306 223 V N 2.776 122.863 119.914 0.289 0.000 2.255 223 V HA -0.072 4.047 4.120 -0.000 0.000 0.247 223 V C 0.200 176.417 176.094 0.206 0.000 1.051 223 V CA 2.955 65.438 62.300 0.305 0.000 1.018 223 V CB -1.215 30.857 31.823 0.415 0.000 0.641 223 V HN 0.310 nan 8.190 nan 0.000 0.445 224 P HA -0.224 nan 4.420 nan 0.000 0.216 224 P C 1.735 179.080 177.300 0.075 0.000 1.154 224 P CA 1.744 64.834 63.100 -0.017 0.000 0.865 224 P CB -0.140 31.542 31.700 -0.030 0.000 0.789 225 F N 0.334 120.314 119.950 0.051 0.000 2.113 225 F HA -0.197 4.330 4.527 -0.000 0.000 0.297 225 F C 1.812 177.646 175.800 0.056 0.000 1.103 225 F CA 1.681 59.728 58.000 0.079 0.000 1.248 225 F CB -0.692 38.389 39.000 0.135 0.000 0.999 225 F HN -0.123 nan 8.300 nan 0.000 0.475 226 N N 0.527 119.475 118.700 0.414 0.000 2.058 226 N HA -0.208 4.532 4.740 -0.000 0.000 0.191 226 N C 1.812 177.331 175.510 0.015 0.000 1.037 226 N CA 1.569 54.802 53.050 0.305 0.000 0.848 226 N CB -0.202 38.517 38.487 0.387 0.000 1.021 226 N HN 0.130 nan 8.380 nan 0.000 0.422 227 I N 1.434 121.932 120.570 -0.120 0.000 2.236 227 I HA -0.291 3.879 4.170 -0.000 0.000 0.249 227 I C 2.297 178.131 176.117 -0.470 0.000 1.102 227 I CA 1.195 62.329 61.300 -0.276 0.000 1.365 227 I CB -1.682 36.080 38.000 -0.396 0.000 1.051 227 I HN 0.172 nan 8.210 nan 0.000 0.420 228 A N 0.365 123.002 122.820 -0.305 0.000 1.855 228 A HA -0.098 4.222 4.320 -0.000 0.000 0.213 228 A C 2.558 180.025 177.584 -0.195 0.000 1.195 228 A CA 1.557 53.464 52.037 -0.217 0.000 0.610 228 A CB -0.773 18.185 19.000 -0.070 0.000 0.837 228 A HN 0.407 nan 8.150 nan 0.000 0.444 229 S N -0.694 114.847 115.700 -0.264 0.000 2.368 229 S HA -0.250 4.219 4.470 -0.000 0.000 0.226 229 S C 1.848 176.243 174.600 -0.341 0.000 1.044 229 S CA 2.077 60.098 58.200 -0.298 0.000 1.062 229 S CB -0.710 62.390 63.200 -0.166 0.000 0.931 229 S HN 0.636 nan 8.310 nan 0.000 0.440 230 Y N 1.449 121.562 120.300 -0.312 0.000 2.314 230 Y HA 0.067 4.617 4.550 -0.001 0.000 0.293 230 Y C 2.632 178.244 175.900 -0.480 0.000 1.129 230 Y CA 0.483 58.370 58.100 -0.356 0.000 1.201 230 Y CB -0.677 37.555 38.460 -0.381 0.000 0.999 230 Y HN 0.273 nan 8.280 nan 0.000 0.541 231 A N -0.175 122.267 122.820 -0.631 0.000 1.902 231 A HA -0.197 4.122 4.320 -0.000 0.000 0.217 231 A C 2.149 179.740 177.584 0.012 0.000 1.181 231 A CA 1.674 53.427 52.037 -0.473 0.000 0.623 231 A CB -1.016 17.484 19.000 -0.832 0.000 0.818 231 A HN 0.436 nan 8.150 nan 0.000 0.443 232 L N -0.725 120.546 121.223 0.080 0.000 2.017 232 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 232 L C 2.223 179.125 176.870 0.053 0.000 1.073 232 L CA 2.071 56.998 54.840 0.145 0.000 0.745 232 L CB -0.655 41.376 42.059 -0.046 0.000 0.894 232 L HN 0.335 nan 8.230 nan 0.000 0.432 233 L N -0.790 120.419 121.223 -0.024 0.000 2.042 233 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 233 L C 2.317 179.273 176.870 0.144 0.000 1.076 233 L CA 2.504 57.358 54.840 0.024 0.000 0.749 233 L CB -1.144 40.929 42.059 0.023 0.000 0.893 233 L HN 0.375 nan 8.230 nan 0.000 0.432 234 T N -1.482 113.210 114.554 0.229 0.000 2.674 234 T HA -0.232 4.118 4.350 -0.000 0.000 0.265 234 T C 1.706 176.531 174.700 0.209 0.000 1.039 234 T CA 1.999 64.268 62.100 0.282 0.000 1.150 234 T CB -0.571 68.466 68.868 0.281 0.000 0.864 234 T HN 0.369 nan 8.240 nan 0.000 0.427 235 Y N 1.261 121.636 120.300 0.126 0.000 2.114 235 Y HA -0.185 4.365 4.550 -0.000 0.000 0.282 235 Y C 2.625 178.625 175.900 0.168 0.000 1.165 235 Y CA 1.451 59.645 58.100 0.157 0.000 1.148 235 Y CB -0.405 38.170 38.460 0.191 0.000 0.972 235 Y HN 0.171 nan 8.280 nan 0.000 0.504 236 M N -0.806 118.944 119.600 0.251 0.000 2.086 236 M HA -0.249 4.231 4.480 -0.000 0.000 0.261 236 M C 2.086 178.540 176.300 0.257 0.000 1.067 236 M CA 1.775 57.169 55.300 0.157 0.000 1.116 236 M CB -0.559 31.892 32.600 -0.249 0.000 1.348 236 M HN 0.262 nan 8.290 nan 0.000 0.407 237 I N 0.148 120.791 120.570 0.121 0.000 2.394 237 I HA -0.216 3.954 4.170 -0.000 0.000 0.251 237 I C 2.716 178.864 176.117 0.051 0.000 1.136 237 I CA 0.856 62.177 61.300 0.035 0.000 1.425 237 I CB -0.532 37.364 38.000 -0.173 0.000 1.079 237 I HN 0.253 nan 8.210 nan 0.000 0.425 238 A N 0.449 123.318 122.820 0.082 0.000 1.858 238 A HA -0.315 4.005 4.320 -0.000 0.000 0.216 238 A C 2.191 179.834 177.584 0.097 0.000 1.190 238 A CA 2.125 54.193 52.037 0.050 0.000 0.617 238 A CB -1.065 17.933 19.000 -0.003 0.000 0.827 238 A HN 0.499 nan 8.150 nan 0.000 0.443 239 H N 0.740 119.873 119.070 0.106 0.000 2.353 239 H HA -0.136 4.420 4.556 -0.000 0.000 0.298 239 H C 1.690 177.076 175.328 0.096 0.000 1.103 239 H CA 2.201 58.329 56.048 0.133 0.000 1.293 239 H CB -0.290 29.625 29.762 0.256 0.000 1.372 239 H HN 0.574 nan 8.280 nan 0.000 0.501 240 I N -1.616 119.053 120.570 0.165 0.000 3.428 240 I HA 0.064 4.234 4.170 -0.000 0.000 0.286 240 I C 1.297 177.398 176.117 -0.026 0.000 1.287 240 I CA 1.163 62.491 61.300 0.047 0.000 1.396 240 I CB -0.027 38.055 38.000 0.136 0.000 1.062 240 I HN 0.289 nan 8.210 nan 0.000 0.471 241 T N -2.913 111.625 114.554 -0.026 0.000 3.054 241 T HA 0.423 4.772 4.350 -0.000 0.000 0.255 241 T C 1.483 176.148 174.700 -0.059 0.000 1.035 241 T CA 0.304 62.376 62.100 -0.047 0.000 0.941 241 T CB 0.381 69.220 68.868 -0.049 0.000 1.026 241 T HN 0.599 nan 8.240 nan 0.000 0.533 242 G N 1.510 110.263 108.800 -0.077 0.000 2.160 242 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.251 242 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.251 242 G C -0.176 174.693 174.900 -0.052 0.000 1.008 242 G CA 0.379 45.431 45.100 -0.079 0.000 0.724 242 G HN 0.646 nan 8.290 nan 0.000 0.514 243 L N -0.915 120.285 121.223 -0.038 0.000 2.322 243 L HA 0.622 4.962 4.340 -0.000 0.000 0.269 243 L C 0.641 177.492 176.870 -0.031 0.000 1.012 243 L CA -1.185 53.636 54.840 -0.032 0.000 0.815 243 L CB 1.495 43.537 42.059 -0.029 0.000 1.295 243 L HN -0.058 nan 8.230 nan 0.000 0.438 244 K N 1.381 121.761 120.400 -0.035 0.000 2.118 244 K HA 0.394 4.714 4.320 -0.000 0.000 0.267 244 K C -2.457 174.091 176.600 -0.087 0.000 0.991 244 K CA -1.747 54.506 56.287 -0.056 0.000 0.916 244 K CB 1.095 33.576 32.500 -0.032 0.000 1.041 244 K HN 0.193 nan 8.250 nan 0.000 0.455 245 P HA -0.062 nan 4.420 nan 0.000 0.264 245 P C -0.148 177.107 177.300 -0.075 0.000 1.193 245 P CA 0.257 63.214 63.100 -0.239 0.000 0.763 245 P CB 0.906 32.207 31.700 -0.664 0.000 0.810 246 G N 2.589 111.394 108.800 0.009 0.000 2.601 246 G HA2 0.152 4.112 3.960 -0.000 0.000 0.214 246 G HA3 0.152 4.112 3.960 -0.000 0.000 0.214 246 G C -0.509 174.442 174.900 0.085 0.000 2.067 246 G CA 0.109 45.244 45.100 0.058 0.000 0.774 246 G HN 0.379 nan 8.290 nan 0.000 0.729 247 D N -0.716 119.752 120.400 0.114 0.000 2.433 247 D HA 0.475 5.114 4.640 -0.000 0.000 0.236 247 D C -1.739 174.672 176.300 0.186 0.000 1.026 247 D CA -0.340 53.730 54.000 0.116 0.000 0.884 247 D CB 2.795 43.621 40.800 0.044 0.000 1.384 247 D HN 0.074 nan 8.370 nan 0.000 0.477 248 F N 2.265 122.249 119.950 0.056 0.000 2.445 248 F HA 0.442 4.969 4.527 -0.001 0.000 0.348 248 F C -1.341 174.506 175.800 0.078 0.000 1.125 248 F CA -0.906 57.135 58.000 0.069 0.000 0.983 248 F CB 0.444 39.494 39.000 0.083 0.000 1.198 248 F HN 0.061 nan 8.300 nan 0.000 0.436 249 I N 6.324 126.519 120.570 -0.625 0.000 2.307 249 I HA 0.190 4.360 4.170 -0.000 0.000 0.289 249 I C -0.073 175.558 176.117 -0.810 0.000 1.021 249 I CA -0.298 60.646 61.300 -0.594 0.000 1.224 249 I CB 0.720 38.510 38.000 -0.349 0.000 1.376 249 I HN 0.556 nan 8.210 nan 0.000 0.470 250 H N 5.943 124.527 119.070 -0.810 0.000 2.640 250 H HA 0.385 4.941 4.556 -0.000 0.000 0.297 250 H C -0.926 174.223 175.328 -0.299 0.000 1.073 250 H CA -0.371 55.365 56.048 -0.519 0.000 1.305 250 H CB 0.704 30.400 29.762 -0.110 0.000 1.404 250 H HN 0.518 nan 8.280 nan 0.000 0.459 251 T N 7.212 121.449 114.554 -0.528 0.000 2.770 251 T HA 0.293 4.642 4.350 -0.000 0.000 0.283 251 T C 0.249 174.513 174.700 -0.727 0.000 0.988 251 T CA -0.622 61.155 62.100 -0.538 0.000 0.957 251 T CB 0.962 69.617 68.868 -0.355 0.000 0.930 251 T HN 0.455 nan 8.240 nan 0.000 0.443 252 L N 2.096 122.927 121.223 -0.654 0.000 2.344 252 L HA 0.633 4.973 4.340 -0.000 0.000 0.272 252 L C 1.308 177.852 176.870 -0.544 0.000 1.035 252 L CA -0.404 54.100 54.840 -0.559 0.000 0.807 252 L CB 1.499 43.336 42.059 -0.371 0.000 1.237 252 L HN 0.828 nan 8.230 nan 0.000 0.442 253 G N 0.005 108.535 108.800 -0.449 0.000 2.600 253 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.225 253 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.225 253 G C -0.056 174.802 174.900 -0.071 0.000 1.623 253 G CA 0.024 44.887 45.100 -0.395 0.000 0.903 253 G HN 0.573 nan 8.290 nan 0.000 0.574 254 D N 1.884 122.426 120.400 0.237 0.000 2.468 254 D HA 0.486 5.126 4.640 -0.000 0.000 0.218 254 D C -0.096 176.369 176.300 0.276 0.000 1.155 254 D CA -0.296 53.904 54.000 0.333 0.000 0.924 254 D CB 0.583 41.544 40.800 0.269 0.000 1.029 254 D HN 0.225 nan 8.370 nan 0.000 0.515 255 A N 5.207 128.121 122.820 0.156 0.000 2.276 255 A HA 0.478 4.798 4.320 -0.000 0.000 0.300 255 A C -0.174 177.481 177.584 0.119 0.000 1.235 255 A CA -0.477 51.599 52.037 0.064 0.000 0.867 255 A CB 0.392 19.378 19.000 -0.024 0.000 1.137 255 A HN 0.719 nan 8.150 nan 0.000 0.527 256 H N 0.512 119.563 119.070 -0.032 0.000 2.946 256 H HA 0.688 5.244 4.556 -0.000 0.000 0.365 256 H C -1.728 173.530 175.328 -0.116 0.000 1.197 256 H CA -1.375 54.611 56.048 -0.104 0.000 1.131 256 H CB 1.289 30.927 29.762 -0.207 0.000 1.849 256 H HN 0.418 nan 8.280 nan 0.000 0.555 257 I N 2.283 122.826 120.570 -0.046 0.000 2.439 257 I HA 0.141 4.311 4.170 -0.000 0.000 0.285 257 I C -0.699 175.348 176.117 -0.117 0.000 1.021 257 I CA -0.774 60.501 61.300 -0.043 0.000 1.091 257 I CB 1.141 39.150 38.000 0.015 0.000 1.242 257 I HN 0.428 nan 8.210 nan 0.000 0.439 258 Y N 5.227 125.486 120.300 -0.068 0.000 2.620 258 Y HA -0.074 4.476 4.550 -0.000 0.000 0.330 258 Y C 1.271 177.123 175.900 -0.080 0.000 1.186 258 Y CA -0.087 57.911 58.100 -0.171 0.000 1.467 258 Y CB 0.588 38.724 38.460 -0.540 0.000 1.262 258 Y HN 0.505 nan 8.280 nan 0.000 0.550 259 L N 3.251 124.535 121.223 0.102 0.000 2.064 259 L HA -0.361 3.979 4.340 -0.000 0.000 0.216 259 L C 2.116 179.057 176.870 0.117 0.000 1.077 259 L CA 1.922 56.815 54.840 0.088 0.000 0.766 259 L CB -0.974 41.129 42.059 0.074 0.000 0.890 259 L HN 0.799 nan 8.230 nan 0.000 0.435 260 N N -1.699 117.090 118.700 0.148 0.000 2.188 260 N HA -0.215 4.524 4.740 -0.000 0.000 0.184 260 N C 1.602 177.274 175.510 0.270 0.000 1.018 260 N CA 1.247 54.403 53.050 0.177 0.000 0.858 260 N CB -0.808 37.782 38.487 0.172 0.000 0.989 260 N HN 0.389 nan 8.380 nan 0.000 0.426 261 H N 1.007 120.151 119.070 0.125 0.000 2.560 261 H HA 0.143 4.699 4.556 -0.000 0.000 0.283 261 H C 1.944 177.321 175.328 0.083 0.000 1.028 261 H CA -0.070 56.044 56.048 0.110 0.000 1.221 261 H CB -0.125 29.730 29.762 0.155 0.000 1.363 261 H HN 0.210 nan 8.280 nan 0.000 0.594 262 I N 0.474 121.160 120.570 0.193 0.000 2.194 262 I HA -0.236 3.933 4.170 -0.000 0.000 0.246 262 I C 2.165 178.332 176.117 0.085 0.000 1.093 262 I CA 1.321 62.690 61.300 0.115 0.000 1.355 262 I CB -0.463 37.585 38.000 0.079 0.000 1.046 262 I HN 0.268 nan 8.210 nan 0.000 0.413 263 E N 0.489 120.735 120.200 0.078 0.000 2.016 263 E HA -0.116 4.233 4.350 -0.000 0.000 0.190 263 E C -0.070 176.555 176.600 0.041 0.000 0.985 263 E CA 1.079 57.509 56.400 0.050 0.000 0.802 263 E CB -1.680 28.045 29.700 0.042 0.000 0.762 263 E HN 0.303 nan 8.360 nan 0.000 0.448 264 P HA -0.138 nan 4.420 nan 0.000 0.218 264 P C 1.455 178.770 177.300 0.025 0.000 1.146 264 P CA 1.067 64.176 63.100 0.015 0.000 0.820 264 P CB -0.035 31.655 31.700 -0.017 0.000 0.778 265 L N -1.234 120.021 121.223 0.052 0.000 2.162 265 L HA -0.060 4.280 4.340 -0.000 0.000 0.205 265 L C 2.262 179.157 176.870 0.041 0.000 1.086 265 L CA 1.196 56.072 54.840 0.061 0.000 0.778 265 L CB -0.508 41.603 42.059 0.086 0.000 0.928 265 L HN -0.113 nan 8.230 nan 0.000 0.446 266 K N 0.483 120.903 120.400 0.033 0.000 2.113 266 K HA -0.227 4.093 4.320 -0.000 0.000 0.208 266 K C 1.948 178.554 176.600 0.009 0.000 1.047 266 K CA 1.898 58.198 56.287 0.021 0.000 0.928 266 K CB -0.316 32.196 32.500 0.019 0.000 0.716 266 K HN 0.355 nan 8.250 nan 0.000 0.446 267 I N -1.104 119.467 120.570 0.003 0.000 2.286 267 I HA -0.208 3.962 4.170 -0.000 0.000 0.245 267 I C 2.418 178.516 176.117 -0.033 0.000 1.104 267 I CA 1.288 62.578 61.300 -0.016 0.000 1.397 267 I CB -0.619 37.368 38.000 -0.021 0.000 1.072 267 I HN 0.055 nan 8.210 nan 0.000 0.417 268 Q N 1.159 120.949 119.800 -0.017 0.000 2.124 268 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 268 Q C 2.219 178.217 176.000 -0.004 0.000 0.977 268 Q CA 1.727 57.517 55.803 -0.021 0.000 0.850 268 Q CB -0.207 28.553 28.738 0.037 0.000 0.901 268 Q HN 0.665 nan 8.270 nan 0.000 0.429 269 L N 0.343 121.576 121.223 0.018 0.000 2.450 269 L HA -0.192 4.148 4.340 -0.000 0.000 0.224 269 L C 2.025 178.898 176.870 0.006 0.000 1.149 269 L CA 0.992 55.847 54.840 0.025 0.000 0.816 269 L CB -0.118 41.956 42.059 0.024 0.000 0.932 269 L HN 0.319 nan 8.230 nan 0.000 0.449 270 Q N -0.707 119.084 119.800 -0.015 0.000 2.384 270 Q HA 0.097 4.437 4.340 -0.000 0.000 0.207 270 Q C 0.282 176.259 176.000 -0.038 0.000 0.904 270 Q CA -0.080 55.711 55.803 -0.019 0.000 0.933 270 Q CB 0.432 29.158 28.738 -0.020 0.000 1.077 270 Q HN 0.418 nan 8.270 nan 0.000 0.522 271 R N 2.076 122.525 120.500 -0.084 0.000 2.401 271 R HA 0.083 4.422 4.340 -0.000 0.000 0.299 271 R C -0.262 176.024 176.300 -0.023 0.000 1.064 271 R CA -0.005 56.006 56.100 -0.148 0.000 1.000 271 R CB 0.497 30.533 30.300 -0.440 0.000 0.973 271 R HN 0.063 nan 8.270 nan 0.000 0.438 272 E N 4.457 124.697 120.200 0.067 0.000 2.366 272 E HA 0.072 4.421 4.350 -0.000 0.000 0.266 272 E C -2.112 174.516 176.600 0.047 0.000 1.015 272 E CA -1.669 54.761 56.400 0.050 0.000 0.906 272 E CB 0.596 30.325 29.700 0.049 0.000 0.979 272 E HN 0.284 nan 8.360 nan 0.000 0.443 273 P HA 0.057 nan 4.420 nan 0.000 0.271 273 P C -0.338 176.744 177.300 -0.363 0.000 1.216 273 P CA 0.057 62.969 63.100 -0.313 0.000 0.771 273 P CB 0.593 31.911 31.700 -0.636 0.000 0.864 274 R N 4.081 124.419 120.500 -0.270 0.000 2.404 274 R HA 0.376 4.716 4.340 -0.000 0.000 0.291 274 R C -2.405 173.891 176.300 -0.008 0.000 1.025 274 R CA -2.525 53.495 56.100 -0.134 0.000 0.991 274 R CB -0.484 29.756 30.300 -0.100 0.000 1.053 274 R HN 0.313 nan 8.270 nan 0.000 0.479 275 P HA -0.103 nan 4.420 nan 0.000 0.261 275 P C -0.366 177.070 177.300 0.226 0.000 1.173 275 P CA 0.499 63.728 63.100 0.215 0.000 0.760 275 P CB 0.113 31.878 31.700 0.107 0.000 0.783 276 F N 5.532 125.622 119.950 0.233 0.000 2.602 276 F HA 0.067 4.594 4.527 -0.001 0.000 0.367 276 F C -0.869 174.980 175.800 0.081 0.000 1.126 276 F CA -1.528 56.557 58.000 0.142 0.000 1.321 276 F CB -0.901 38.128 39.000 0.048 0.000 1.094 276 F HN 0.338 nan 8.300 nan 0.000 0.594 277 P HA 0.127 nan 4.420 nan 0.000 0.296 277 P C -1.394 175.934 177.300 0.047 0.000 1.295 277 P CA -0.351 62.802 63.100 0.089 0.000 0.754 277 P CB 0.807 32.457 31.700 -0.083 0.000 1.311 278 K N -0.295 120.075 120.400 -0.051 0.000 2.541 278 K HA 0.404 4.723 4.320 -0.000 0.000 0.250 278 K C -0.606 175.878 176.600 -0.194 0.000 0.950 278 K CA -0.950 55.314 56.287 -0.038 0.000 0.805 278 K CB 1.633 34.147 32.500 0.023 0.000 1.166 278 K HN 0.221 nan 8.250 nan 0.000 0.430 279 L N 2.653 123.688 121.223 -0.313 0.000 2.439 279 L HA 0.218 4.558 4.340 -0.000 0.000 0.269 279 L C -0.575 176.199 176.870 -0.161 0.000 1.179 279 L CA 0.648 55.201 54.840 -0.478 0.000 0.828 279 L CB 0.337 41.914 42.059 -0.803 0.000 1.106 279 L HN 0.534 nan 8.230 nan 0.000 0.467 280 R N 5.885 126.318 120.500 -0.111 0.000 2.502 280 R HA 0.440 4.780 4.340 -0.000 0.000 0.298 280 R C -1.083 175.189 176.300 -0.046 0.000 1.018 280 R CA -0.531 55.551 56.100 -0.030 0.000 0.899 280 R CB 1.244 31.518 30.300 -0.044 0.000 1.181 280 R HN 0.618 nan 8.270 nan 0.000 0.444 281 I N 5.794 126.333 120.570 -0.051 0.000 2.243 281 I HA 0.086 4.256 4.170 -0.000 0.000 0.289 281 I C 0.202 176.197 176.117 -0.202 0.000 1.140 281 I CA -0.629 60.530 61.300 -0.236 0.000 1.289 281 I CB 0.130 37.961 38.000 -0.282 0.000 1.498 281 I HN 0.366 nan 8.210 nan 0.000 0.561 282 L N 4.067 125.186 121.223 -0.173 0.000 2.400 282 L HA 0.451 4.791 4.340 -0.000 0.000 0.262 282 L C 0.344 177.141 176.870 -0.123 0.000 1.309 282 L CA 0.407 55.181 54.840 -0.109 0.000 1.186 282 L CB -0.813 41.199 42.059 -0.078 0.000 1.375 282 L HN 0.619 nan 8.230 nan 0.000 0.433 283 R N 1.440 121.873 120.500 -0.111 0.000 5.088 283 R HA 0.112 4.452 4.340 -0.000 0.000 0.249 283 R C -1.436 174.834 176.300 -0.049 0.000 0.938 283 R CA -0.731 55.313 56.100 -0.093 0.000 1.284 283 R CB 0.559 30.777 30.300 -0.138 0.000 1.230 283 R HN 0.347 nan 8.270 nan 0.000 0.675 284 K N 3.642 124.055 120.400 0.022 0.000 2.250 284 K HA 0.317 4.636 4.320 -0.000 0.000 0.285 284 K C -1.014 175.623 176.600 0.063 0.000 1.097 284 K CA -0.353 56.016 56.287 0.137 0.000 0.913 284 K CB 1.139 33.666 32.500 0.045 0.000 1.179 284 K HN 0.337 nan 8.250 nan 0.000 0.462 285 V N 5.230 125.228 119.914 0.139 0.000 2.509 285 V HA 0.125 4.244 4.120 -0.000 0.000 0.284 285 V C 1.065 177.091 176.094 -0.114 0.000 1.047 285 V CA -0.432 61.755 62.300 -0.188 0.000 0.952 285 V CB 1.359 32.727 31.823 -0.758 0.000 0.988 285 V HN 0.843 nan 8.190 nan 0.000 0.469 286 E N 3.776 123.888 120.200 -0.146 0.000 2.021 286 E HA 0.065 4.415 4.350 -0.000 0.000 0.191 286 E C 0.167 176.721 176.600 -0.076 0.000 0.971 286 E CA 0.524 56.868 56.400 -0.093 0.000 0.825 286 E CB 0.167 29.823 29.700 -0.073 0.000 0.788 286 E HN 0.597 nan 8.360 nan 0.000 0.460 287 K N 0.093 120.447 120.400 -0.075 0.000 2.132 287 K HA 0.248 4.568 4.320 -0.000 0.000 0.241 287 K C 1.120 177.732 176.600 0.021 0.000 1.000 287 K CA -0.484 55.794 56.287 -0.014 0.000 0.911 287 K CB 1.597 34.098 32.500 0.002 0.000 1.093 287 K HN -0.084 nan 8.250 nan 0.000 0.460 288 I N 1.697 122.357 120.570 0.151 0.000 2.493 288 I HA -0.219 3.951 4.170 -0.000 0.000 0.254 288 I C 0.788 177.119 176.117 0.357 0.000 1.160 288 I CA 1.814 63.329 61.300 0.358 0.000 1.445 288 I CB -0.199 37.949 38.000 0.248 0.000 1.086 288 I HN 0.609 nan 8.210 nan 0.000 0.433 289 D N 0.596 121.104 120.400 0.181 0.000 2.097 289 D HA -0.162 4.477 4.640 -0.000 0.000 0.197 289 D C 0.780 177.163 176.300 0.138 0.000 0.984 289 D CA 1.462 55.553 54.000 0.152 0.000 0.826 289 D CB -0.479 40.377 40.800 0.093 0.000 0.973 289 D HN 0.495 nan 8.370 nan 0.000 0.460 290 D N 0.506 120.935 120.400 0.047 0.000 2.801 290 D HA -0.003 4.637 4.640 -0.000 0.000 0.232 290 D C -0.645 175.621 176.300 -0.057 0.000 1.128 290 D CA -0.161 53.836 54.000 -0.006 0.000 1.003 290 D CB -0.715 40.048 40.800 -0.062 0.000 1.110 290 D HN 0.054 nan 8.370 nan 0.000 0.477 291 F N 0.953 120.945 119.950 0.070 0.000 2.492 291 F HA 0.423 4.950 4.527 -0.000 0.000 0.327 291 F C 0.532 176.395 175.800 0.106 0.000 1.079 291 F CA -0.701 57.359 58.000 0.100 0.000 0.967 291 F CB 1.840 40.950 39.000 0.183 0.000 1.169 291 F HN -0.248 nan 8.300 nan 0.000 0.472 292 K N 1.459 122.085 120.400 0.377 0.000 2.435 292 K HA 0.575 4.895 4.320 -0.000 0.000 0.251 292 K C 0.255 177.047 176.600 0.320 0.000 0.954 292 K CA -0.638 55.794 56.287 0.241 0.000 0.820 292 K CB 1.710 34.277 32.500 0.112 0.000 1.292 292 K HN 0.560 nan 8.250 nan 0.000 0.436 293 A N 1.338 124.287 122.820 0.214 0.000 2.070 293 A HA -0.164 4.156 4.320 -0.000 0.000 0.220 293 A C 1.345 179.077 177.584 0.247 0.000 1.159 293 A CA 1.701 53.871 52.037 0.222 0.000 0.656 293 A CB -0.321 18.708 19.000 0.048 0.000 0.800 293 A HN 0.754 nan 8.150 nan 0.000 0.453 294 E N 0.659 120.941 120.200 0.136 0.000 2.208 294 E HA -0.099 4.250 4.350 -0.000 0.000 0.193 294 E C 1.049 177.655 176.600 0.009 0.000 0.988 294 E CA 1.044 57.487 56.400 0.071 0.000 0.828 294 E CB -0.267 29.451 29.700 0.031 0.000 0.763 294 E HN 0.542 nan 8.360 nan 0.000 0.478 295 D N -0.264 120.091 120.400 -0.076 0.000 2.351 295 D HA -0.089 4.551 4.640 -0.000 0.000 0.216 295 D C -0.146 175.777 176.300 -0.630 0.000 0.968 295 D CA 0.810 54.577 54.000 -0.388 0.000 0.899 295 D CB -0.081 40.398 40.800 -0.535 0.000 0.907 295 D HN 0.143 nan 8.370 nan 0.000 0.514 296 F N -0.236 119.734 119.950 0.033 0.000 2.541 296 F HA 0.465 4.992 4.527 -0.000 0.000 0.331 296 F C 0.428 176.212 175.800 -0.028 0.000 1.057 296 F CA -1.044 56.958 58.000 0.003 0.000 0.975 296 F CB 1.413 40.451 39.000 0.064 0.000 1.246 296 F HN -0.400 nan 8.300 nan 0.000 0.484 297 Q N 2.015 121.849 119.800 0.056 0.000 2.313 297 Q HA 0.315 4.655 4.340 -0.000 0.000 0.260 297 Q C -2.044 173.808 176.000 -0.246 0.000 0.972 297 Q CA -0.472 55.292 55.803 -0.066 0.000 0.886 297 Q CB 1.934 30.642 28.738 -0.050 0.000 1.373 297 Q HN 0.625 nan 8.270 nan 0.000 0.416 298 I N 3.981 124.323 120.570 -0.380 0.000 2.256 298 I HA 0.161 4.331 4.170 -0.000 0.000 0.294 298 I C 0.540 176.509 176.117 -0.246 0.000 1.127 298 I CA 0.003 60.982 61.300 -0.535 0.000 1.247 298 I CB 0.268 37.753 38.000 -0.859 0.000 1.460 298 I HN 0.692 nan 8.210 nan 0.000 0.511 299 E N 4.923 125.018 120.200 -0.176 0.000 2.392 299 E HA 0.225 4.575 4.350 -0.000 0.000 0.264 299 E C 1.144 177.731 176.600 -0.022 0.000 1.024 299 E CA 0.227 56.583 56.400 -0.074 0.000 0.903 299 E CB 0.631 30.299 29.700 -0.053 0.000 0.963 299 E HN 0.822 nan 8.360 nan 0.000 0.432 300 G N 3.802 112.608 108.800 0.009 0.000 2.379 300 G HA2 -0.322 3.637 3.960 -0.000 0.000 0.297 300 G HA3 -0.322 3.637 3.960 -0.000 0.000 0.297 300 G C -0.397 174.564 174.900 0.103 0.000 1.004 300 G CA 0.688 45.811 45.100 0.039 0.000 0.921 300 G HN 0.581 nan 8.290 nan 0.000 0.511 301 Y N 1.099 121.358 120.300 -0.069 0.000 2.624 301 Y HA 0.350 4.900 4.550 -0.000 0.000 0.354 301 Y C 0.457 176.335 175.900 -0.036 0.000 1.051 301 Y CA -1.677 56.388 58.100 -0.059 0.000 1.377 301 Y CB -0.039 38.348 38.460 -0.122 0.000 1.168 301 Y HN 0.291 nan 8.280 nan 0.000 0.525 302 N N 8.644 127.312 118.700 -0.053 0.000 2.936 302 N HA 0.290 5.029 4.740 -0.000 0.000 0.243 302 N C -2.574 172.761 175.510 -0.292 0.000 1.149 302 N CA -1.775 51.149 53.050 -0.210 0.000 0.914 302 N CB 0.820 39.244 38.487 -0.106 0.000 1.179 302 N HN 0.368 nan 8.380 nan 0.000 0.502 303 P HA 0.020 nan 4.420 nan 0.000 0.321 303 P C -0.837 176.353 177.300 -0.183 0.000 1.338 303 P CA 0.248 63.157 63.100 -0.318 0.000 0.764 303 P CB 0.463 31.924 31.700 -0.398 0.000 1.641 304 H N -1.972 117.042 119.070 -0.093 0.000 2.851 304 H HA 0.353 4.909 4.556 -0.000 0.000 0.372 304 H C -2.245 173.057 175.328 -0.044 0.000 1.158 304 H CA -1.899 54.116 56.048 -0.055 0.000 1.159 304 H CB 0.902 30.646 29.762 -0.029 0.000 1.757 304 H HN 0.120 nan 8.280 nan 0.000 0.546 305 P HA -0.027 nan 4.420 nan 0.000 0.260 305 P C -0.354 176.978 177.300 0.054 0.000 1.172 305 P CA 0.626 63.774 63.100 0.079 0.000 0.760 305 P CB 0.511 32.261 31.700 0.083 0.000 0.773 306 T N 0.000 114.571 114.554 0.029 0.000 3.816 306 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 306 T CA 0.000 62.111 62.100 0.018 0.000 1.349 306 T CB 0.000 68.879 68.868 0.018 0.000 0.612 306 T HN 0.000 nan 8.240 nan 0.000 0.658